A1BV0
Summary
| Name: | N-(6-amino-5-ethylpyridin-3-yl)-2-{(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl}-2-oxoacetamide |
| Synonyms: | TNG462 |
| Formula: | C28 H36 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 520.689 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-(6-amino-5-ethylpyridin-3-yl)-2-{(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl}-2-oxoacetamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-(6-azanyl-5-ethyl-pyridin-3-yl)-2-[(2~{R},5~{S})-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxidanylidene-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CCc1cc(cnc1N)NC(=O)C(=O)N1CC(C)CCC1c1cc2nc(sc2cc1)C1CCN(C)CC1 |
| InChI | InChI | 1.06 | InChI=1S/C28H36N6O2S/c1-4-18-13-21(15-30-25(18)29)31-26(35)28(36)34-16-17(2)5-7-23(34)20-6-8-24-22(14-20)32-27(37-24)19-9-11-33(3)12-10-19/h6,8,13-15,17,19,23H,4-5,7,9-12,16H2,1-3H3,(H2,29,30)(H,31,35)/t17-,23+/m0/s1 |
| InChIKey | InChI | 1.06 | DHAGMIPSRSPWSH-GAJHUEQPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c3ccc4sc(nc4c3)C5CCN(C)CC5)cnc1N |
| SMILES | CACTVS | 3.385 | CCc1cc(NC(=O)C(=O)N2C[CH](C)CC[CH]2c3ccc4sc(nc4c3)C5CCN(C)CC5)cnc1N |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCc1cc(cnc1N)NC(=O)C(=O)N2C[C@H](CC[C@@H]2c3ccc4c(c3)nc(s4)C5CCN(CC5)C)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCc1cc(cnc1N)NC(=O)C(=O)N2CC(CCC2c3ccc4c(c3)nc(s4)C5CCN(CC5)C)C |
