ChemSpider 2D Image | (1S,2S)-2-{4-[(Dimethylamino)methyl]phenyl}-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide | C23H23N5OS

(1S,2S)-2-{4-[(Dimethylamino)methyl]phenyl}-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

  • Molecular FormulaC23H23N5OS
  • Average mass417.527 Da
  • Monoisotopic mass417.162323 Da
  • ChemSpider ID31148568
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1S,2S)-2-{4-[(Dimethylamino)methyl]phenyl}-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropancarboxamid [German] [ACD/IUPAC Name]
(1S,2S)-2-{4-[(Dimethylamino)methyl]phenyl}-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide [ACD/IUPAC Name]
(1S,2S)-2-{4-[(Diméthylamino)méthyl]phényl}-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide [French] [ACD/IUPAC Name]
Cyclopropanecarboxamide, 2-[4-[(dimethylamino)methyl]phenyl]-N-[6-(1H-pyrazol-4-yl)-2-benzothiazolyl]-, (1S,2S)- [ACD/Index Name]
10.1016/j.bmcl.2013.09.069
29Y

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.723
Molar Refractivity: 121.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.72
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 10.38
ACD/KOC (pH 7.4): 67.80
Polar Surface Area: 102 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 73.5±3.0 dyne/cm
Molar Volume: 306.2±3.0 cm3

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