F1K
Summary
| Name: | (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide |
| Synonyms: | 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-mercapto-propyl)-amide |
| Formula: | C15 H22 F N3 O S |
| Formal charge: | 0 |
| Formula weight: | 311.418 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide |
| OpenEye OEToolkits | 1.5.0 | (2S,4R)-4-[(4-fluorophenyl)methyl]-N-(3-sulfanylpropyl)piperazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Fc1ccc(cc1)CN2CC(NCC2)C(=O)NCCCS |
| SMILES_CANONICAL | CACTVS | 3.341 | Fc1ccc(CN2CCN[C@@H](C2)C(=O)NCCCS)cc1 |
| SMILES | CACTVS | 3.341 | Fc1ccc(CN2CCN[CH](C2)C(=O)NCCCS)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C[N@@]2CCN[C@@H](C2)C(=O)NCCCS)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CN2CCNC(C2)C(=O)NCCCS)F |
| InChI | InChI | 1.03 | InChI=1S/C15H22FN3OS/c16-13-4-2-12(3-5-13)10-19-8-7-17-14(11-19)15(20)18-6-1-9-21/h2-5,14,17,21H,1,6-11H2,(H,18,20)/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | OYTFYWWLBPDTNS-AWEZNQCLSA-N |
