Structural Complex
Chemical ID: ZNL
IUPAC Name: N-{7-methyl-1-[(3S)-1-(prop-2-enoyl)azepan-3-yl]-1H-benzimidazol-2-yl}-5-(prop-2-enamido)thiophene-3-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1nc2ccccc2n1[C@H]1CCCCNC1)c1ccsc1
InChI: InChI=1S/C18H20N4OS/c23-17(13-8-10-24-12-13)21-18-20-15-6-1-2-7-16(15)22(18)14-5-3-4-9-19-11-14/h1-2,6-8,10,12,14,19H,3-5,9,11H2,(H,20,21,23)/t14-/m0/s1
InChI Key: NTGCKKGGLLGQMT-AWEZNQCLSA-N
Physiochemical Descriptor:
Formula: C25 H27 N5 O3 S
Molecular weight: 477.579
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 7
Heavy Atoms: 34
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-{7-methyl-1-[(3S)-1-(prop-2-enoyl)azepan-3-yl]-1H-benzimidazol-2-yl}-5-(prop-2-enamido)thiophene-3-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[7-methyl-1-[(3~{S})-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-5-(prop-2-enoylamino)thiophene-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(Nc1nc2cccc(C)c2n1C1CCCCN(C1)C(=O)C=C)c1cc(NC(=O)C=C)sc1
InChI InChI 1.06 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
InChIKey InChI 1.06 DZTGCJZKRUDIGP-SFHVURJKSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1cccc2nc(NC(=O)c3csc(NC(=O)C=C)c3)n([C@H]4CCCCN(C4)C(=O)C=C)c12
SMILES CACTVS 3.385 Cc1cccc2nc(NC(=O)c3csc(NC(=O)C=C)c3)n([CH]4CCCCN(C4)C(=O)C=C)c12
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1cccc2c1n(c(n2)NC(=O)c3cc(sc3)NC(=O)C=C)[C@H]4CCCCN(C4)C(=O)C=C
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc2c1n(c(n2)NC(=O)c3cc(sc3)NC(=O)C=C)C4CCCCN(C4)C(=O)C=C
Chemical Database Mapping
Database Reference ID
PubChem 168719778
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