A1B2I
Summary
| Name: | (3S)-N~1~-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-8-yl)piperidine-1,3-dicarboxamide |
| Formula: | C16 H21 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 351.421 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-N~1~-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-8-yl)piperidine-1,3-dicarboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-~{N}1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-8-yl]piperidine-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NC(=O)C1CCCN(C1)C(=O)Nc1cccc2CCCS(=O)(=O)c12 |
| InChI | InChI | 1.06 | InChI=1S/C16H21N3O4S/c17-15(20)12-5-2-8-19(10-12)16(21)18-13-7-1-4-11-6-3-9-24(22,23)14(11)13/h1,4,7,12H,2-3,5-6,8-10H2,(H2,17,20)(H,18,21)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | JYAIADPZFKQZMS-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)[C@H]1CCCN(C1)C(=O)Nc2cccc3CCC[S](=O)(=O)c23 |
| SMILES | CACTVS | 3.385 | NC(=O)[CH]1CCCN(C1)C(=O)Nc2cccc3CCC[S](=O)(=O)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(c(c1)NC(=O)N3CCC[C@@H](C3)C(=O)N)S(=O)(=O)CCC2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(c(c1)NC(=O)N3CCCC(C3)C(=O)N)S(=O)(=O)CCC2 |
