ChemSpider 2D Image | 2-Amino-1-{5-[(2-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-7,7-dimethyl-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile | C26H23ClN6OS2

2-Amino-1-{5-[(2-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-7,7-dimethyl-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

  • Molecular FormulaC26H23ClN6OS2
  • Average mass535.083 Da
  • Monoisotopic mass534.106323 Da
  • ChemSpider ID4098426

More details:

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

2-Amino-1-{5-[(2-chlorbenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-7,7-dimethyl-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
2-Amino-1-{5-[(2-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-7,7-diméthyl-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2-Amino-1-{5-[(2-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-7,7-dimethyl-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
3-Quinolinecarbonitrile, 2-amino-1-[5-[[(2-chlorophenyl)methyl]thio]-1,3,4-thiadiazol-2-yl]-1,4,5,6,7,8-hexahydro-7,7-dimethyl-5-oxo-4-(3-pyridinyl)- [ACD/Index Name]
2-Amino-1-[5-(2-chloro-benzylsulfanyl)-[1,3,4]thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,5,6,7,8-hexahydro-quinoline-3-carbonitrile
2-amino-1-{5-[(2-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-7,7-dimethyl-5-oxo-4-(pyridin-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2-amino-1-{5-[(2-chlorobenzyl)thio]-1,3,4-thiadiazol-2-yl}-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2-amino-1-{5-[(2-chlorophenyl)methylthio](1,3,4-thiadiazol-2-yl)}-7,7-dimethyl-5-oxo-4-(3-pyridyl)-1,4,6,7,8-pentahydroquinoline-3-carbonitrile

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

A3471/0147142 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 762.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.1±3.0 kJ/mol
Flash Point: 415.2±35.7 °C
Index of Refraction: 1.717
Molar Refractivity: 143.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5546.90
ACD/KOC (pH 5.5): 16109.79
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6228.25
ACD/KOC (pH 7.4): 18088.61
Polar Surface Area: 162 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 83.0±5.0 dyne/cm
Molar Volume: 363.6±5.0 cm3

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