A1ITI
Summary
| Name: | (5~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-~{N}-ethyl-1-thieno[2,3-c]pyridin-4-ylcarbonyl-1,4-diazepane-5-carboxamide |
| Formula: | C25 H29 Br N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 529.492 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (5~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-~{N}-ethyl-1-thieno[2,3-c]pyridin-4-ylcarbonyl-1,4-diazepane-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H29BrN4O2S/c1-3-17-13-19(26)6-5-18(17)16-30-11-10-29(9-7-22(30)24(31)28-4-2)25(32)21-14-27-15-23-20(21)8-12-33-23/h5-6,8,12-15,22H,3-4,7,9-11,16H2,1-2H3,(H,28,31)/t22-/m1/s1 |
| InChIKey | InChI | 1.06 | XJUPLZSRHVEZGN-JOCHJYFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)[C@H]1CCN(CCN1Cc2ccc(Br)cc2CC)C(=O)c3cncc4sccc34 |
| SMILES | CACTVS | 3.385 | CCNC(=O)[CH]1CCN(CCN1Cc2ccc(Br)cc2CC)C(=O)c3cncc4sccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1cc(ccc1CN2CCN(CC[C@@H]2C(=O)NCC)C(=O)c3cncc4c3ccs4)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1cc(ccc1CN2CCN(CCC2C(=O)NCC)C(=O)c3cncc4c3ccs4)Br |
