GJ4

(2~{R})-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]-~{N}-(4-oxidanylbutyl)piperazine-2-carboxamide

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

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count1
Bond Count63
Aromatic Bond Count10
2D diagram of GJ4
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Chemical Component Summary

Name(2~{R})-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]-~{N}-(4-oxidanylbutyl)piperazine-2-carboxamide
Systematic Name (OpenEye OEToolkits)(2~{R})-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]-~{N}-(4-oxidanylbutyl)piperazine-2-carboxamide
FormulaC21 H31 N5 O3 S
Molecular Weight433.568
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[CH]3C(=O)NCCCCO
SMILESOpenEye OEToolkits2.0.7CCc1c(c([nH]c1c2csc(n2)N3CCNCC3C(=O)NCCCCO)C)C(=O)C
Canonical SMILESCACTVS3.385 CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[C@@H]3C(=O)NCCCCO
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1c(c([nH]c1c2csc(n2)N3CCNC[C@@H]3C(=O)NCCCCO)C)C(=O)C
InChIInChI1.06 InChI=1S/C21H31N5O3S/c1-4-15-18(14(3)28)13(2)24-19(15)16-12-30-21(25-16)26-9-8-22-11-17(26)20(29)23-7-5-6-10-27/h12,17,22,24,27H,4-11H2,1-3H3,(H,23,29)/t17-/m1/s1
InChIKeyInChI1.06 BZHIMJWVFLBIRF-QGZVFWFLSA-N

Related Resource References

Resource NameReference
PubChem 164946650