ZNL
Summary
| Name: | N-{7-methyl-1-[(3S)-1-(prop-2-enoyl)azepan-3-yl]-1H-benzimidazol-2-yl}-5-(prop-2-enamido)thiophene-3-carboxamide |
| Formula: | C25 H27 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 477.579 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| 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 |
