400
Summary
| Name: | 3-({[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]CARBONYL}AMINO)-N-[(1R)-1-PHENYLPROPYL]-1H-THIENO[3,2-C]PYRAZOLE-5-CARBOXAMIDE |
| Synonyms: | PHA-828300 |
| Formula: | C27 H30 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 502.631 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-({[4-(4-methylpiperazin-1-yl)phenyl]carbonyl}amino)-N-[(1R)-1-phenylpropyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide |
| OpenEye OEToolkits | 1.6.1 | 3-[[4-(4-methylpiperazin-1-yl)phenyl]carbonylamino]-N-[(1R)-1-phenylpropyl]-1H-thieno[5,4-d]pyrazole-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1sc4c(c1)nnc4NC(=O)c3ccc(N2CCN(C)CC2)cc3)NC(c5ccccc5)CC |
| SMILES_CANONICAL | CACTVS | 3.352 | CC[C@@H](NC(=O)c1sc2c([nH]nc2NC(=O)c3ccc(cc3)N4CCN(C)CC4)c1)c5ccccc5 |
| SMILES | CACTVS | 3.352 | CC[CH](NC(=O)c1sc2c([nH]nc2NC(=O)c3ccc(cc3)N4CCN(C)CC4)c1)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CC[C@H](c1ccccc1)NC(=O)c2cc3c(s2)c(n[nH]3)NC(=O)c4ccc(cc4)N5CCN(CC5)C |
| SMILES | OpenEye OEToolkits | 1.6.1 | CCC(c1ccccc1)NC(=O)c2cc3c(s2)c(n[nH]3)NC(=O)c4ccc(cc4)N5CCN(CC5)C |
| InChI | InChI | 1.03 | InChI=1S/C27H30N6O2S/c1-3-21(18-7-5-4-6-8-18)28-27(35)23-17-22-24(36-23)25(31-30-22)29-26(34)19-9-11-20(12-10-19)33-15-13-32(2)14-16-33/h4-12,17,21H,3,13-16H2,1-2H3,(H,28,35)(H2,29,30,31,34)/t21-/m1/s1 |
| InChIKey | InChI | 1.03 | BGKRQXRINOKEMF-OAQYLSRUSA-N |
