A1BV5
Summary
| Name: | N-(6-amino-5-cyclopropylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide |
| Formula: | C23 H25 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 435.542 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-(6-amino-5-cyclopropylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-(6-azanyl-5-cyclopropyl-pyridin-3-yl)-2-[(2~{R},5~{S})-2-(1,3-benzothiazol-5-yl)-5-methyl-piperidin-1-yl]-2-oxidanylidene-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Nc1ncc(cc1C1CC1)NC(=O)C(=O)N1CC(C)CCC1c1cc2ncsc2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C23H25N5O2S/c1-13-2-6-19(15-5-7-20-18(8-15)26-12-31-20)28(11-13)23(30)22(29)27-16-9-17(14-3-4-14)21(24)25-10-16/h5,7-10,12-14,19H,2-4,6,11H2,1H3,(H2,24,25)(H,27,29)/t13-,19+/m0/s1 |
| InChIKey | InChI | 1.06 | QNHCUYXLHQODAB-ORAYPTAESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c(c2)C3CC3)c4ccc5scnc5c4 |
| SMILES | CACTVS | 3.385 | C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c(c2)C3CC3)c4ccc5scnc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cc(c(nc2)N)C3CC3)c4ccc5c(c4)ncs5 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1CCC(N(C1)C(=O)C(=O)Nc2cc(c(nc2)N)C3CC3)c4ccc5c(c4)ncs5 |
