A1BV2
Summary
| Name: | N-(6-amino-5-methylpyridin-3-yl)-2-{(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl}-2-oxoacetamide |
| Formula: | C27 H34 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 506.663 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-(6-amino-5-methylpyridin-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-methyl-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 | Cc1cc(cnc1N)NC(=O)C(=O)N1CC(C)CCC1c1cc2nc(sc2cc1)C1CCN(C)CC1 |
| InChI | InChI | 1.06 | InChI=1S/C27H34N6O2S/c1-16-4-6-22(33(15-16)27(35)25(34)30-20-12-17(2)24(28)29-14-20)19-5-7-23-21(13-19)31-26(36-23)18-8-10-32(3)11-9-18/h5,7,12-14,16,18,22H,4,6,8-11,15H2,1-3H3,(H2,28,29)(H,30,34)/t16-,22+/m0/s1 |
| InChIKey | InChI | 1.06 | IOOQUQCCJJYVFM-KSFYIVLOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc4sc(nc4c3)C5CCN(C)CC5 |
| SMILES | CACTVS | 3.385 | C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc4sc(nc4c3)C5CCN(C)CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(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 | Cc1cc(cnc1N)NC(=O)C(=O)N2CC(CCC2c3ccc4c(c3)nc(s4)C5CCN(CC5)C)C |
