PRD_001116
Summary
| Name: | N-benzyl-2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| Formula: | C22 H27 N3 O3 S |
| Formal charge: | 0 |
| Fomular weight: | 413.533 |
| Component type: | peptide-like |
| Polymer sequences: | 00E, QAB, ABN |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N-benzyl-2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| OpenEye OEToolkits | 1.7.2 | 2-(2-morpholin-4-ylethanoylamino)-N-(phenylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1c3c(sc1NC(=O)CN2CCOCC2)CCCC3)NCc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C22H27N3O3S/c26-19(15-25-10-12-28-13-11-25)24-22-20(17-8-4-5-9-18(17)29-22)21(27)23-14-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2,(H,23,27)(H,24,26) |
| InChIKey | InChI | 1.03 | JZNVWORYNPPJSO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O=C(CN1CCOCC1)Nc2sc3CCCCc3c2C(=O)NCc4ccccc4 |
| SMILES | CACTVS | 3.370 | O=C(CN1CCOCC1)Nc2sc3CCCCc3c2C(=O)NCc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)CNC(=O)c2c3c(sc2NC(=O)CN4CCOCC4)CCCC3 |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)CNC(=O)c2c3c(sc2NC(=O)CN4CCOCC4)CCCC3 |
