A1JCQ
Summary
| Name: | 5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[(1~{R})-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide |
| Formula: | C27 H28 F3 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 543.604 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[(1~{R})-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36)/t17-/m1/s1 |
| InChIKey | InChI | 1.06 | ZHJGWYRLJUCMRT-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](Oc1cc(sc1C(N)=O)n2cnc3ccc(CN4CCN(C)CC4)cc23)c5ccccc5C(F)(F)F |
| SMILES | CACTVS | 3.385 | C[CH](Oc1cc(sc1C(N)=O)n2cnc3ccc(CN4CCN(C)CC4)cc23)c5ccccc5C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](c1ccccc1C(F)(F)F)Oc2cc(sc2C(=O)N)n3cnc4c3cc(cc4)CN5CCN(CC5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1ccccc1C(F)(F)F)Oc2cc(sc2C(=O)N)n3cnc4c3cc(cc4)CN5CCN(CC5)C |
