UXM

(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-phenylacetamide

Created:2020-06-03
Last modified:  2021-07-07

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count1
Bond Count56
Aromatic Bond Count12
2D diagram of UXM

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Chemical Component Summary

Name(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-phenylacetamide
Systematic Name (OpenEye OEToolkits)(2~{R})-2-[6-(4-azanylpiperidin-1-yl)-3,5-dicyano-4-ethyl-pyridin-2-yl]sulfanyl-2-phenyl-ethanamide
FormulaC22 H24 N6 O S
Molecular Weight420.531
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(C(c1ccccc1)Sc3c(c(CC)c(c(N2CCC(CC2)N)n3)C#N)C#N)(N)=O
SMILESCACTVS3.385CCc1c(C#N)c(S[CH](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N
SMILESOpenEye OEToolkits2.0.7CCc1c(c(nc(c1C#N)SC(c2ccccc2)C(=O)N)N3CCC(CC3)N)C#N
Canonical SMILESCACTVS3.385 CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1c(c(nc(c1C#N)S[C@H](c2ccccc2)C(=O)N)N3CCC(CC3)N)C#N
InChIInChI1.03 InChI=1S/C22H24N6OS/c1-2-16-17(12-23)21(28-10-8-15(25)9-11-28)27-22(18(16)13-24)30-19(20(26)29)14-6-4-3-5-7-14/h3-7,15,19H,2,8-11,25H2,1H3,(H2,26,29)/t19-/m1/s1
InChIKeyInChI1.03 KNKHRZYILDZLRE-LJQANCHMSA-N

Related Resource References

Resource NameReference
PubChem 132233544