ChemSpider 2D Image | CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE | C18H27N3O2S

CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE

  • Molecular FormulaC18H27N3O2S
  • Average mass349.491 Da
  • Monoisotopic mass349.182404 Da
  • ChemSpider ID26330351

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE
cis-4-Methyl-N-[(2S)-4-(methylsulfanyl)-1-oxo-1-(4-pyridinylamino)-2-butanyl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
cis-4-Methyl-N-[(2S)-4-(methylsulfanyl)-1-oxo-1-(4-pyridinylamino)-2-butanyl]cyclohexanecarboxamide [ACD/IUPAC Name]
cis-4-Méthyl-N-[(2S)-4-(méthylsulfanyl)-1-oxo-1-(4-pyridinylamino)-2-butanyl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxamide, 4-methyl-N-[(1S)-3-(methylthio)-1-[(4-pyridinylamino)carbonyl]propyl]-, cis- [ACD/Index Name]
(2S)-4-(methylsulfanyl)-N-(pyridin-4-yl)-2-{[(1s,4s)-4-methylcyclohexyl]formamido}butanamide
CM9

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

Density: 1.2±0.1 g/cm3
Boiling Point: 634.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 337.5±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 99.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 34.36
ACD/KOC (pH 5.5): 318.45
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.52
ACD/KOC (pH 7.4): 950.09
Polar Surface Area: 96 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 301.1±3.0 cm3

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