A1B26
Summary
| Name: | 1-[(2R)-2-(1H-imidazol-5-yl)pyrrolidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one |
| Formula: | C16 H19 N3 O S |
| Formal charge: | 0 |
| Formula weight: | 301.407 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-[(2R)-2-(1H-imidazol-5-yl)pyrrolidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one |
| OpenEye OEToolkits | 3.1.0.0 | 1-[(2~{R})-2-(1~{H}-imidazol-5-yl)pyrrolidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Cc1ccccc1SC)N1CCCC1c1[NH]cnc1 |
| InChI | InChI | 1.06 | InChI=1S/C16H19N3OS/c1-21-15-7-3-2-5-12(15)9-16(20)19-8-4-6-14(19)13-10-17-11-18-13/h2-3,5,7,10-11,14H,4,6,8-9H2,1H3,(H,17,18)/t14-/m1/s1 |
| InChIKey | InChI | 1.06 | IQMOOOOGYWCBAO-CQSZACIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1ccccc1CC(=O)N2CCC[C@@H]2c3[nH]cnc3 |
| SMILES | CACTVS | 3.385 | CSc1ccccc1CC(=O)N2CCC[CH]2c3[nH]cnc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CC(=O)N2CCC[C@@H]2c3cnc[nH]3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CC(=O)N2CCCC2c3cnc[nH]3 |
