IO5

(2S)-2-({3,5-dicyano-4-ethyl-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridin-2-yl}sulfanyl)-2-phenylacetamide

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

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count1
Bond Count63
Aromatic Bond Count12
2D diagram of IO5
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Chemical Component Summary

Name(2S)-2-({3,5-dicyano-4-ethyl-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridin-2-yl}sulfanyl)-2-phenylacetamide
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[3,5-dicyano-4-ethyl-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridin-2-yl]sulfanyl-2-phenyl-ethanamide
FormulaC24 H28 N6 O2 S
Molecular Weight464.583
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01NC(=O)C(Sc1nc(N2CCCN(CCO)CC2)c(C#N)c(CC)c1C#N)c1ccccc1
SMILESCACTVS3.385CCc1c(C#N)c(S[CH](C(N)=O)c2ccccc2)nc(N3CCCN(CCO)CC3)c1C#N
SMILESOpenEye OEToolkits2.0.7CCc1c(c(nc(c1C#N)SC(c2ccccc2)C(=O)N)N3CCCN(CC3)CCO)C#N
Canonical SMILESCACTVS3.385 CCc1c(C#N)c(S[C@H](C(N)=O)c2ccccc2)nc(N3CCCN(CCO)CC3)c1C#N
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1c(c(nc(c1C#N)S[C@@H](c2ccccc2)C(=O)N)N3CCCN(CC3)CCO)C#N
InChIInChI1.03 InChI=1S/C24H28N6O2S/c1-2-18-19(15-25)23(30-10-6-9-29(11-12-30)13-14-31)28-24(20(18)16-26)33-21(22(27)32)17-7-4-3-5-8-17/h3-5,7-8,21,31H,2,6,9-14H2,1H3,(H2,27,32)/t21-/m0/s1
InChIKeyInChI1.03 IHXXDZHXEBKTKE-NRFANRHFSA-N

Related Resource References

Resource NameReference
PubChem 162679630