ChemSpider 2D Image | N-(5-{4-Chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide | C14H16ClN3O4S2


  • Molecular FormulaC14H16ClN3O4S2
  • Average mass389.878 Da
  • Monoisotopic mass389.027069 Da
  • ChemSpider ID5254622

More details:

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

593960-11-3 [RN]
Acetamide, N-[5-[4-chloro-3-[[(2-hydroxyethyl)amino]sulfonyl]phenyl]-4-methyl-2-thiazolyl]- [ACD/Index Name]
N-(5-{4-Chlor-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
N-(5-{4-Chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide [ACD/IUPAC Name]
N-(5-{4-Chloro-3-[(2-hydroxyéthyl)sulfamoyl]phényl}-4-méthyl-1,3-thiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
[593960-11-3] [RN]
MFCD12922510 [MDL number]

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

093 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      PI3K inhibitor; DNA-PK inhibitor TargetMol T2616
    • Bio Activity:

      p110??;PI4KIII??;p110??;DNA-PK;p110??;p110?? TargetMol T2616
      PI3K MedChem Express HY-12046
      PI3K PI4K MedChem Express HY-12046
      PI3K/Akt/mTOR MedChem Express HY-12046
      PI3K/Akt/mTOR ; MedChem Express HY-12046
      PI3K/Akt/mTOR Signaling TargetMol T2616
      PIK-93 is the first potent, synthetic PI4K (PI4KIII?) inhibitor with IC50 of 19 nM; shown to inhibit PI3K? with IC50 of 39 nM.; IC50 value: 19 nM/39 nM (PI4KIII?/PI3K?) ; Target: PI4KIII?/PI3K?; PIK-93 is a PI4KIII? inhibitor (IC50 at 19 nM). MedChem Express HY-12046

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.625
Molar Refractivity: 93.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.81
ACD/KOC (pH 5.5): 239.59
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.60
ACD/KOC (pH 7.4): 236.18
Polar Surface Area: 145 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 263.3±3.0 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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-016  (Modified Grain method)
    Subcooled liquid VP: 4.53E-014 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):  131.3
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3898.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.907E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -19.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8031
   Biowin2 (Non-Linear Model)     :   0.4609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1619  (months      )
   Biowin4 (Primary Survey Model) :   3.3863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0116
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6870
 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):  6.04E-012 Pa (4.53E-014 mm Hg)
  Log Koa (Koawin est  ): 20.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E+005 
       Octanol/air (Koa) model:  1.22E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6943 E-12 cm3/molecule-sec
      Half-Life =     0.641 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  294.3
      Log Koc:  2.469 

 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 = -0.060 (BCF = 0.8705)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.026E+017  hours   (2.094E+016 days)
    Half-Life from Model Lake : 5.483E+018  hours   (2.285E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       7.12e-007       15.4         1000       
   Water     30.7            1.44e+003    1000       
   Soil      69.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.61e+003 hr


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