RSB
Summary
| Name: | (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one |
| Synonyms: | (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one |
| Formula: | C24 H28 N4 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 500.634 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-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H28N4O4S2/c1-16(19-6-3-4-11-25-19)27-13-17(14-32-2)21-7-5-8-22(24(27)29)28(21)34(30,31)18-9-10-20-23(12-18)33-15-26-20/h3-4,6,9-12,15-17,21-22H,5,7-8,13-14H2,1-2H3/t16-,17+,21+,22-/m0/s1 |
| InChIKey | InChI | 1.03 | KWBWMGZANKQLDI-DVRVPYBTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC[C@H]1CN([C@@H](C)c2ccccn2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(=O)c4ccc5ncsc5c4 |
| SMILES | CACTVS | 3.385 | COC[CH]1CN([CH](C)c2ccccn2)C(=O)[CH]3CCC[CH]1N3[S](=O)(=O)c4ccc5ncsc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1ccccn1)N2C[C@@H]([C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c4ccc5c(c4)scn5)COC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1ccccn1)N2CC(C3CCCC(C2=O)N3S(=O)(=O)c4ccc5c(c4)scn5)COC |
