WP0
Summary
| Name: | (1R,2R)-2-{[(3M)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid |
| Formula: | C19 H23 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 389.469 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2R)-2-{[(3M)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{R})-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1CCCCC1C(=O)Nc1sc2CCCCc2c1c1nc(C)no1 |
| InChI | InChI | 1.06 | InChI=1S/C19H23N3O4S/c1-10-20-17(26-22-10)15-13-8-4-5-9-14(13)27-18(15)21-16(23)11-6-2-3-7-12(11)19(24)25/h11-12H,2-9H2,1H3,(H,21,23)(H,24,25)/t11-,12+/m1/s1 |
| InChIKey | InChI | 1.06 | DNXAITYNLMDHGE-NEPJUHHUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1noc(n1)c2c(NC(=O)[C@@H]3CCCC[C@@H]3C(O)=O)sc4CCCCc24 |
| SMILES | CACTVS | 3.385 | Cc1noc(n1)c2c(NC(=O)[CH]3CCCC[CH]3C(O)=O)sc4CCCCc24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nc(on1)c2c3c(sc2NC(=O)[C@@H]4CCCC[C@@H]4C(=O)O)CCCC3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nc(on1)c2c3c(sc2NC(=O)C4CCCCC4C(=O)O)CCCC3 |
