F1L
Summary
| Name: | N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide |
| Synonyms: | N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide |
| Formula: | C18 H27 Br N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 431.388 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide |
| OpenEye OEToolkits | 1.5.0 | N-[1-[(5-bromo-2,3-dimethoxy-phenyl)methyl]piperidin-4-yl]-4-sulfanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Brc1cc(c(OC)c(OC)c1)CN2CCC(NC(=O)CCCS)CC2 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cc(Br)cc(CN2CCC(CC2)NC(=O)CCCS)c1OC |
| SMILES | CACTVS | 3.341 | COc1cc(Br)cc(CN2CCC(CC2)NC(=O)CCCS)c1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1cc(cc(c1OC)CN2CCC(CC2)NC(=O)CCCS)Br |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1cc(cc(c1OC)CN2CCC(CC2)NC(=O)CCCS)Br |
| InChI | InChI | 1.03 | InChI=1S/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22) |
| InChIKey | InChI | 1.03 | HESMISSJMKCCAV-UHFFFAOYSA-N |
