RQW
Summary
| Name: | (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one |
| Synonyms: | (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one |
| Formula: | C23 H26 N4 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 486.607 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H26N4O4S2/c1-31-14-16-12-26(13-17-5-2-3-10-24-17)23(28)21-7-4-6-20(16)27(21)33(29,30)18-8-9-19-22(11-18)32-15-25-19/h2-3,5,8-11,15-16,20-21H,4,6-7,12-14H2,1H3/t16-,20-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | CVICEWHMKVUYQU-HBGVWJBISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(=O)c4ccc5ncsc5c4 |
| SMILES | CACTVS | 3.385 | COC[CH]1CN(Cc2ccccn2)C(=O)[CH]3CCC[CH]1N3[S](=O)(=O)c4ccc5ncsc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COC[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c3ccc4c(c3)scn4)Cc5ccccn5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COCC1CN(C(=O)C2CCCC1N2S(=O)(=O)c3ccc4c(c3)scn4)Cc5ccccn5 |
