CM9
Summary
Name: | CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE |
Formula: | C18 H27 N3 O2 S |
Formal charge: | 0 |
Formula weight: | 349.491 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | cis-4-methyl-N-[(1S)-3-(methylsulfanyl)-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide |
OpenEye OEToolkits | 1.5.0 | 4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]cyclohexane-1-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(Nc1ccncc1)C(NC(=O)C2CCC(C)CC2)CCSC |
SMILES_CANONICAL | CACTVS | 3.341 | CSCC[C@H](NC(=O)[C@@H]1CC[C@H](C)CC1)C(=O)Nc2ccncc2 |
SMILES | CACTVS | 3.341 | CSCC[CH](NC(=O)[CH]1CC[CH](C)CC1)C(=O)Nc2ccncc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1CCC(CC1)C(=O)N[C@@H](CCSC)C(=O)Nc2ccncc2 |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1CCC(CC1)C(=O)NC(CCSC)C(=O)Nc2ccncc2 |
InChI | InChI | 1.03 | InChI=1S/C18H27N3O2S/c1-13-3-5-14(6-4-13)17(22)21-16(9-12-24-2)18(23)20-15-7-10-19-11-8-15/h7-8,10-11,13-14,16H,3-6,9,12H2,1-2H3,(H,21,22)(H,19,20,23)/t13-,14+,16-/m0/s1 |
InChIKey | InChI | 1.03 | OCZKGSPGDOPDAI-LZWOXQAQSA-N |