I67

N-{[4-({[3,5-dicyano-4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)pyridin-2-yl]sulfanyl}methyl)phenyl]methyl}glycinamide

Created:2021-10-04
Last modified:  2022-03-30

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count0
Bond Count67
Aromatic Bond Count12
2D diagram of I67

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Chemical Component Summary

NameN-{[4-({[3,5-dicyano-4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)pyridin-2-yl]sulfanyl}methyl)phenyl]methyl}glycinamide
Systematic Name (OpenEye OEToolkits)2-azanyl-~{N}-[[4-[[3,5-dicyano-4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)pyridin-2-yl]sulfanylmethyl]phenyl]methyl]ethanamide
FormulaC25 H31 N7 O S
Molecular Weight477.625
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CN1CCCN(CC1)c1nc(SCc2ccc(CNC(=O)CN)cc2)c(C#N)c(CC)c1C#N
SMILESCACTVS3.385CCc1c(C#N)c(SCc2ccc(CNC(=O)CN)cc2)nc(N3CCCN(C)CC3)c1C#N
SMILESOpenEye OEToolkits2.0.7CCc1c(c(nc(c1C#N)SCc2ccc(cc2)CNC(=O)CN)N3CCCN(CC3)C)C#N
Canonical SMILESCACTVS3.385 CCc1c(C#N)c(SCc2ccc(CNC(=O)CN)cc2)nc(N3CCCN(C)CC3)c1C#N
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1c(c(nc(c1C#N)SCc2ccc(cc2)CNC(=O)CN)N3CCCN(CC3)C)C#N
InChIInChI1.03 InChI=1S/C25H31N7OS/c1-3-20-21(13-26)24(32-10-4-9-31(2)11-12-32)30-25(22(20)14-27)34-17-19-7-5-18(6-8-19)16-29-23(33)15-28/h5-8H,3-4,9-12,15-17,28H2,1-2H3,(H,29,33)
InChIKeyInChI1.03 QPLFMVVUDGWTPG-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 132233120