SI5
Summary
| Name: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine |
| Formula: | C17 H18 F2 N4 O S |
| Formal charge: | 0 |
| Formula weight: | 364.413 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine |
| OpenEye OEToolkits | 1.9.2 | (4aR,6R,8aS)-8a-[2,4-bis(fluoranyl)phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(c(F)c1)C42N=C(SCC4CC(OC2)c3cn(nc3)C)N |
| InChI | InChI | 1.03 | InChI=1S/C17H18F2N4OS/c1-23-7-10(6-21-23)15-4-11-8-25-16(20)22-17(11,9-24-15)13-3-2-12(18)5-14(13)19/h2-3,5-7,11,15H,4,8-9H2,1H3,(H2,20,22)/t11-,15+,17-/m0/s1 |
| InChIKey | InChI | 1.03 | JYDYMWJEZLKIBS-CXMBCZLWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)[C@H]2C[C@H]3CSC(=N[C@]3(CO2)c4ccc(F)cc4F)N |
| SMILES | CACTVS | 3.385 | Cn1cc(cn1)[CH]2C[CH]3CSC(=N[C]3(CO2)c4ccc(F)cc4F)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cn1cc(cn1)[C@H]2C[C@H]3CSC(=N[C@]3(CO2)c4ccc(cc4F)F)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cn1cc(cn1)C2CC3CSC(=NC3(CO2)c4ccc(cc4F)F)N |
