A1B42
Summary
| Name: | (3S)-N~1~-[2-(methylsulfanyl)-5-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1,3-dicarboxamide |
| Formula: | C18 H24 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 376.473 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-N~1~-[2-(methylsulfanyl)-5-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1,3-dicarboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-~{N}1-[2-methylsulfanyl-5-(2-oxidanylidenepyrrolidin-1-yl)phenyl]piperidine-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Nc1cc(ccc1SC)N1CCCC1=O)N1CCCC(C1)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C18H24N4O3S/c1-26-15-7-6-13(22-9-3-5-16(22)23)10-14(15)20-18(25)21-8-2-4-12(11-21)17(19)24/h6-7,10,12H,2-5,8-9,11H2,1H3,(H2,19,24)(H,20,25)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | BFTJLJDSJHXUFC-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(N)=O)N3CCCC3=O |
| SMILES | CACTVS | 3.385 | CSc1ccc(cc1NC(=O)N2CCC[CH](C2)C(N)=O)N3CCCC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CSc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(=O)N)N3CCCC3=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CSc1ccc(cc1NC(=O)N2CCCC(C2)C(=O)N)N3CCCC3=O |
