A1DAG
Summary
| Name: | (2S)-2-(1-acetylpiperidin-4-yl)-2-(4-chlorophenyl)-N-{2-[(Z)-iminomethyl]pyrimidin-5-yl}acetamide |
| Synonyms: | (2S)-2-(1-acetylpiperidin-4-yl)-2-(4-chlorophenyl)-N-(2-cyanopyrimidin-5-yl)acetamide bound form |
| Formula: | C20 H22 Cl N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 399.874 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-2-(1-acetylpiperidin-4-yl)-2-(4-chlorophenyl)-N-{2-[(Z)-iminomethyl]pyrimidin-5-yl}acetamide |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-(4-chlorophenyl)-2-(1-ethanoylpiperidin-4-yl)-~{N}-[2-(iminomethyl)pyrimidin-5-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(C)N1CCC(CC1)C(c1ccc(Cl)cc1)C(=O)Nc1cnc(C=N)nc1 |
| InChI | InChI | 1.06 | InChI=1S/C20H22ClN5O2/c1-13(27)26-8-6-15(7-9-26)19(14-2-4-16(21)5-3-14)20(28)25-17-11-23-18(10-22)24-12-17/h2-5,10-12,15,19,22H,6-9H2,1H3,(H,25,28)/b22-10-/t19-/m1/s1 |
| InChIKey | InChI | 1.06 | RZLSOKIBZFIWEG-RCECTWRXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1CCC(CC1)[C@H](C(=O)Nc2cnc(C=N)nc2)c3ccc(Cl)cc3 |
| SMILES | CACTVS | 3.385 | CC(=O)N1CCC(CC1)[CH](C(=O)Nc2cnc(C=N)nc2)c3ccc(Cl)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | [H]/N=C\c1ncc(cn1)NC(=O)[C@H](c2ccc(cc2)Cl)C3CCN(CC3)C(=O)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(=O)N1CCC(CC1)C(c2ccc(cc2)Cl)C(=O)Nc3cnc(nc3)C=N |
