GEJ

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

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

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count1
Bond Count63
Aromatic Bond Count15
2D diagram of GEJ
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2R)-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-[2-(1,2-oxazol-5-yl)ethyl]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}-[2-(1,2-oxazol-5-yl)ethyl]piperazine-2-carboxamide
FormulaC22 H28 N6 O3 S
Molecular Weight456.561
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[CH]3C(=O)NCCc4oncc4
SMILESOpenEye OEToolkits2.0.7CCc1c(c([nH]c1c2csc(n2)N3CCNCC3C(=O)NCCc4ccno4)C)C(=O)C
Canonical SMILESCACTVS3.385 CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[C@@H]3C(=O)NCCc4oncc4
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1c(c([nH]c1c2csc(n2)N3CCNC[C@@H]3C(=O)NCCc4ccno4)C)C(=O)C
InChIInChI1.06 InChI=1S/C22H28N6O3S/c1-4-16-19(14(3)29)13(2)26-20(16)17-12-32-22(27-17)28-10-9-23-11-18(28)21(30)24-7-5-15-6-8-25-31-15/h6,8,12,18,23,26H,4-5,7,9-11H2,1-3H3,(H,24,30)/t18-/m1/s1
InChIKeyInChI1.06 MGZJHFUJKNWRTF-GOSISDBHSA-N

Related Resource References

Resource NameReference
PubChem 164946655