A1B2R
Summary
| Name: | (3S)-1-{[2-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide |
| Formula: | C14 H18 N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 278.37 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-1-{[2-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-1-[(2-methylsulfanylphenyl)methyl]-6-oxidanylidene-piperidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NC(=O)C1CCC(=O)N(Cc2ccccc2SC)C1 |
| InChI | InChI | 1.06 | InChI=1S/C14H18N2O2S/c1-19-12-5-3-2-4-10(12)8-16-9-11(14(15)18)6-7-13(16)17/h2-5,11H,6-9H2,1H3,(H2,15,18)/t11-/m0/s1 |
| InChIKey | InChI | 1.06 | RLHAKIZJEMHKDK-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1ccccc1CN2C[C@H](CCC2=O)C(N)=O |
| SMILES | CACTVS | 3.385 | CSc1ccccc1CN2C[CH](CCC2=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CN2C[C@H](CCC2=O)C(=O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CN2CC(CCC2=O)C(=O)N |
