QJJ
Summary
| Name: | N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide |
| Formula: | C15 H17 F N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 336.384 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S},2~{S})-2-[(4~{a}~{S},7~{a}~{R})-2-azanyl-4,4~{a},5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7~{a}-yl]cyclopropyl]-5-fluoranyl-pyridine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(NC1CC1C32N=C(N)SCC2COC3)(=O)c4ccc(cn4)F |
| InChI | InChI | 1.03 | InChI=1S/C15H17FN4O2S/c16-9-1-2-11(18-4-9)13(21)19-12-3-10(12)15-7-22-5-8(15)6-23-14(17)20-15/h1-2,4,8,10,12H,3,5-7H2,(H2,17,20)(H,19,21)/t8-,10-,12-,15-/m0/s1 |
| InChIKey | InChI | 1.03 | OWWIYTVWTQBRDL-FGAILIKWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=N[C@]2(COC[C@H]2CS1)[C@H]3C[C@@H]3NC(=O)c4ccc(F)cn4 |
| SMILES | CACTVS | 3.385 | NC1=N[C]2(COC[CH]2CS1)[CH]3C[CH]3NC(=O)c4ccc(F)cn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ncc1F)C(=O)N[C@H]2C[C@@H]2[C@]34COC[C@H]3CSC(=N4)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ncc1F)C(=O)NC2CC2C34COCC3CSC(=N4)N |
