WS5
Summary
| Name: | (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-(pyridin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide |
| Formula: | C25 H33 F N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 504.617 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-(pyridin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H33FN4O4S/c1-18(2)14-22(24(31)28-16-20-6-5-12-27-15-20)29-25(32)23-7-3-4-13-30(23)35(33,34)17-19-8-10-21(26)11-9-19/h5-6,8-12,15,18,22-23H,3-4,7,13-14,16-17H2,1-2H3,(H,28,31)(H,29,32)/t22-,23-/m0/s1 |
| InChIKey | InChI | 1.06 | SOAYYWKJGVKGEN-GOTSBHOMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@@H]1CCCCN1[S](=O)(=O)Cc2ccc(F)cc2)C(=O)NCc3cccnc3 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH]1CCCCN1[S](=O)(=O)Cc2ccc(F)cc2)C(=O)NCc3cccnc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)NCc1cccnc1)NC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccc(cc3)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NCc1cccnc1)NC(=O)C2CCCCN2S(=O)(=O)Cc3ccc(cc3)F |
