A1B4S
Summary
| Name: | (3S)-N~1~-[7-(methylsulfanyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]piperidine-1,3-dicarboxamide |
| Formula: | C17 H22 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 362.447 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-N~1~-[7-(methylsulfanyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]piperidine-1,3-dicarboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-~{N}1-(7-methylsulfanyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)piperidine-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Nc1cc2CCC(=O)Nc2cc1SC)N1CCCC(C1)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C17H22N4O3S/c1-25-14-8-12-10(4-5-15(22)19-12)7-13(14)20-17(24)21-6-2-3-11(9-21)16(18)23/h7-8,11H,2-6,9H2,1H3,(H2,18,23)(H,19,22)(H,20,24)/t11-/m0/s1 |
| InChIKey | InChI | 1.06 | HCSAFLQJXYLSLY-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1cc2NC(=O)CCc2cc1NC(=O)N3CCC[C@@H](C3)C(N)=O |
| SMILES | CACTVS | 3.385 | CSc1cc2NC(=O)CCc2cc1NC(=O)N3CCC[CH](C3)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CSc1cc2c(cc1NC(=O)N3CCC[C@@H](C3)C(=O)N)CCC(=O)N2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CSc1cc2c(cc1NC(=O)N3CCCC(C3)C(=O)N)CCC(=O)N2 |
