ZNL

N-{7-methyl-1-[(3S)-1-(prop-2-enoyl)azepan-3-yl]-1H-benzimidazol-2-yl}-5-(prop-2-enamido)thiophene-3-carboxamide

Created:2022-09-28
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count1
Bond Count64
Aromatic Bond Count15
2D diagram of ZNL

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Chemical Component Summary

NameN-{7-methyl-1-[(3S)-1-(prop-2-enoyl)azepan-3-yl]-1H-benzimidazol-2-yl}-5-(prop-2-enamido)thiophene-3-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[7-methyl-1-[(3~{S})-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-5-(prop-2-enoylamino)thiophene-3-carboxamide
FormulaC25 H27 N5 O3 S
Molecular Weight477.579
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc1nc2cccc(C)c2n1C1CCCCN(C1)C(=O)C=C)c1cc(NC(=O)C=C)sc1
SMILESCACTVS3.385Cc1cccc2nc(NC(=O)c3csc(NC(=O)C=C)c3)n([CH]4CCCCN(C4)C(=O)C=C)c12
SMILESOpenEye OEToolkits2.0.7Cc1cccc2c1n(c(n2)NC(=O)c3cc(sc3)NC(=O)C=C)C4CCCCN(C4)C(=O)C=C
Canonical SMILESCACTVS3.385 Cc1cccc2nc(NC(=O)c3csc(NC(=O)C=C)c3)n([C@H]4CCCCN(C4)C(=O)C=C)c12
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cccc2c1n(c(n2)NC(=O)c3cc(sc3)NC(=O)C=C)[C@H]4CCCCN(C4)C(=O)C=C
InChIInChI1.06 InChI=1S/C25H27N5O3S/c1-4-20(31)27-21-13-17(15-34-21)24(33)28-25-26-19-11-8-9-16(3)23(19)30(25)18-10-6-7-12-29(14-18)22(32)5-2/h4-5,8-9,11,13,15,18H,1-2,6-7,10,12,14H2,3H3,(H,27,31)(H,26,28,33)/t18-/m0/s1
InChIKeyInChI1.06 DZTGCJZKRUDIGP-SFHVURJKSA-N

Related Resource References

Resource NameReference
PubChem 168719778