ChemSpider 2D Image | 2-Methyl-4-(4-methyl-1-piperazinyl)-5H-thieno[2,3-b][1,5]benzodiazepine | C17H20N4S


  • Molecular FormulaC17H20N4S
  • Average mass312.432 Da
  • Monoisotopic mass312.140869 Da
  • ChemSpider ID4424

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Methyl-4-(4-methyl-1-piperazinyl)-5H-thieno[2,3-b][1,5]benzodiazepin [German] [ACD/IUPAC Name]
2-Methyl-4-(4-methyl-1-piperazinyl)-5H-thieno[2,3-b][1,5]benzodiazepine [ACD/IUPAC Name]
2-Méthyl-4-(4-méthyl-1-pipérazinyl)-5H-thiéno[2,3-b][1,5]benzodiazépine [French] [ACD/IUPAC Name]
5H-Thieno[2,3-b][1,5]benzodiazepine, 2-methyl-4-(4-methyl-1-piperazinyl)- [ACD/Index Name]
1040707-89-8 [RN]
1093380-13-2 [RN]
10H-Thieno(2,3-b)(1,5)benzodiazepine, 2-methyl-4-(4-methyl-1-piperazinyl)-
132539-06-1 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C07322 [DBID]
D00454 [DBID]
EPA Pesticide Chemical Code 079011 [DBID]
LS-152313 [DBID]
LY 170053 [DBID]
LY-170053 [DBID]
PubChem Substance ID 329831176 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Not Dangerous Goods LKT Labs [O4400]
    • Target Organs:

      5-HT receptor antagonist;Histamine antagonist;Dopamine Receptor antagonist;Adrenergic Receptor antagonist ;AChR antagonist TargetMol T1567
    • Bio Activity:

      <p>5-HT<sub>2A</sub> and D<sub>2</sub> antagonist (K<sub>i</sub> values are 4 and 11 nM respectively). Also shows affinity at many other receptors e.g. 5-HT<sub>2C</sub>, D<sub>1</sub> / D<sub>4</sub>, &alpha;1, H<sub>1</sub> and M<sub>1-4</sub> receptors.</p> <p>Also a potent hM4Di DREADD receptor agonist (EC<sub>50</sub> = ~5 nM <i>in vitro</i>.</p> <p>Atypical antipsychotic which also shows anticholinergic properties.</p> Hello Bio [HB1786]
      <p>5-HT<sub>2A</sub> and D<sub>2</sub> antagonist. Potent DREADD agonist. Atypical antipsychotic.</p> Hello Bio [HB1786]
      5-HT receptor ;Histamine receptor;Dopamine receptor;Adrenergic receptor ;Muscarinic AChR TargetMol T1567
      Neuroscience TargetMol T1567
      Receptors & Transporters/G protein coupled receptors/5-HT/5-HT<sub>2</sub>/5-HT<sub>2A</sub> Hello Bio [HB1786]
      Receptors & Transporters/G protein coupled receptors/Dopamine/D2-like/D<sub>2</sub> Hello Bio [HB1786]
      Receptors & Transporters/G protein coupled receptors/DREADD Hello Bio [HB1786]
      Type/Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1786]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 462.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.6±28.7 °C
Index of Refraction: 1.709
Molar Refractivity: 92.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): -1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.04
Polar Surface Area: 56 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 236.0±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-008  (Modified Grain method)
    Subcooled liquid VP: 6.72E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1349
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35297 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.175E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -10.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0455
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8642  (months      )
   Biowin4 (Primary Survey Model) :   2.7126  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4259
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6859
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.96E-005 Pa (6.72E-007 mm Hg)
  Log Koa (Koawin est  ): 12.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0335 
       Octanol/air (Koa) model:  0.516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.547 
       Mackay model           :  0.728 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.2320 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.534 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.638 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.659E+004
      Log Koc:  4.668 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.008 (BCF = 10.18)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.362E+008  hours   (2.234E+007 days)
    Half-Life from Model Lake :  5.85E+009  hours   (2.437E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.31e-005       0.682        1000       
   Water     18.8            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.1             1.3e+004     0          
     Persistence Time: 2.11e+003 hr


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