A1BU9
Summary
| Name: | N-{(2r,5r)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl}-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide |
| Formula: | C25 H25 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 479.548 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-{(2r,5r)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl}-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]-3-oxidanylidene-4~{H}-1,4-benzothiazine-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | COc1cc2c(cc1)nccc2CCC1OCC(CO1)NC(=O)c1ccc2SCC(=O)Nc2c1 |
| InChI | InChI | 1.06 | InChI=1S/C25H25N3O5S/c1-31-18-4-5-20-19(11-18)15(8-9-26-20)3-7-24-32-12-17(13-33-24)27-25(30)16-2-6-22-21(10-16)28-23(29)14-34-22/h2,4-6,8-11,17,24H,3,7,12-14H2,1H3,(H,27,30)(H,28,29)/t17-,24? |
| InChIKey | InChI | 1.06 | RXPOVSSVBGRCOL-MQPWLDEHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2nccc(CC[C@@H]3OC[C@H](CO3)NC(=O)c4ccc5SCC(=O)Nc5c4)c2c1 |
| SMILES | CACTVS | 3.385 | COc1ccc2nccc(CC[CH]3OC[CH](CO3)NC(=O)c4ccc5SCC(=O)Nc5c4)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COc1ccc2c(c1)c(ccn2)CCC3OCC(CO3)NC(=O)c4ccc5c(c4)NC(=O)CS5 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COc1ccc2c(c1)c(ccn2)CCC3OCC(CO3)NC(=O)c4ccc5c(c4)NC(=O)CS5 |
