GJC

2-[4-[[4-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]methyl]-1,2,3-triazol-1-yl]ethanamide

Created: 2022-02-03
Last modified:  2022-09-28

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count0
Bond Count63
Aromatic Bond Count15
2D diagram of GJC
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Chemical Component Summary

Name2-[4-[[4-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]methyl]-1,2,3-triazol-1-yl]ethanamide
Systematic Name (OpenEye OEToolkits)2-[4-[[4-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]methyl]-1,2,3-triazol-1-yl]ethanamide
FormulaC21 H28 N8 O2 S
Molecular Weight456.564
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCN(CC3)Cc4cn(CC(N)=O)nn4
SMILESOpenEye OEToolkits2.0.7CCc1c(c([nH]c1c2csc(n2)N3CCN(CC3)Cc4cn(nn4)CC(=O)N)C)C(=O)C
Canonical SMILESCACTVS3.385 CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCN(CC3)Cc4cn(CC(N)=O)nn4
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1c(c([nH]c1c2csc(n2)N3CCN(CC3)Cc4cn(nn4)CC(=O)N)C)C(=O)C
InChIInChI1.06 InChI=1S/C21H28N8O2S/c1-4-16-19(14(3)30)13(2)23-20(16)17-12-32-21(24-17)28-7-5-27(6-8-28)9-15-10-29(26-25-15)11-18(22)31/h10,12,23H,4-9,11H2,1-3H3,(H2,22,31)
InChIKeyInChI1.06 JHPCBFLUKPVPEM-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 145904324