ChemSpider 2D Image | N-{(1S)-1-[4-Ethyl-5-({2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]-2-hydroxyethyl}-3-methylbenzamide | C21H27N7O3S2

N-{(1S)-1-[4-Ethyl-5-({2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]-2-hydroxyethyl}-3-methylbenzamide

  • Molecular FormulaC21H27N7O3S2
  • Average mass489.614 Da
  • Monoisotopic mass489.161682 Da
  • ChemSpider ID62472053
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Benzamide, N-[(1S)-1-[4-ethyl-5-[[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]thio]-4H-1,2,4-triazol-3-yl]-2-hydroxyethyl]-3-methyl- [ACD/Index Name]
N-{(1S)-1-[4-Ethyl-5-({2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]-2-hydroxyethyl}-3-methylbenzamid [German] [ACD/IUPAC Name]
N-{(1S)-1-[4-Ethyl-5-({2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]-2-hydroxyethyl}-3-methylbenzamide [ACD/IUPAC Name]
N-{(1S)-1-[4-Éthyl-5-({2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]éthyl}sulfanyl)-4H-1,2,4-triazol-3-yl]-2-hydroxyéthyl}-3-méthylbenzamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.696
Molar Refractivity: 131.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 15.99
ACD/KOC (pH 5.5): 252.23
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 8.98
ACD/KOC (pH 7.4): 141.72
Polar Surface Area: 188 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 58.7±7.0 dyne/cm
Molar Volume: 342.1±7.0 cm3

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