(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;3-hydroxybutan-2-one;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;3-oxobutan-2-yl (4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylate

C148H83F6N7O13S3 — CID 161311261

About (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;3-hydroxybutan-2-one;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;3-oxobutan-2-yl (4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylate

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;3-hydroxybutan-2-one;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;3-oxobutan-2-yl (4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylate (PubChem CID 161311261) has the molecular formula C148H83F6N7O13S3 and a molecular weight of 2377.52 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;3-hydroxybutan-2-one;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;3-oxobutan-2-yl (4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylate.

Molecular Properties

• Compound Name: (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;3-hydroxybutan-2-one;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;3-oxobutan-2-yl (4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylate
• PubChem CID: 161311261
• Molecular Formula: C148H83F6N7O13S3
• Molecular Weight: 2377.52 g/mol
• Exact Mass: 2375.51
• IUPAC Name: (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;3-hydroxybutan-2-one;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;3-oxobutan-2-yl (4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylate
• SMILES: C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(=O)C(C)O.CC(=O)C(C)OC(=O)[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1.Cc1nc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)oc1C.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](C(=O)O)C[C@H]2CS1)c1ccccc1
• InChI: InChI=1S/C60H6.C25H24F2N2O5S.C21H18F2N2O4S.C19H4.C18H19F2N3O2S.C4H8O2.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-14(30)15(2)34-23(32)21-10-17-12-35-24(28-22(31)16-6-4-3-5-7-16)29-25(17,13-33-21)19-9-8-18(26)11-20(19)27;22-14-6-7-15(16(23)9-14)21-11-29-17(19(27)28)8-13(21)10-30-20(25-21)24-18(26)12-4-2-1-3-5-12;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-9-10(2)25-16(22-9)15-5-11-7-26-17(21)23-18(11,8-24-15)13-4-3-12(19)6-14(13)20;1-3(5)4(2)6;/h1-2H3;3-9,11,15,17,21H,10,12-13H2,1-2H3,(H,28,29,31);1-7,9,13,17H,8,10-11H2,(H,27,28)(H,24,25,26);1H,2H3;3-4,6,11,15H,5,7-8H2,1-2H3,(H2,21,23);3,5H,1-2H3;1H4/t;15?,17-,21+,25-;13-,17+,21-;;11-,15+,18-;;/m.00.0../s1
• InChIKey: VIXMTDKMNVPTKZ-GSZUWIMTSA-N
• XLogP: 12.79
• TPSA: 292.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2377.52
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;3-hydroxybutan-2-one;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;3-oxobutan-2-yl (4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylate?

The IUPAC name of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;3-hydroxybutan-2-one;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;3-oxobutan-2-yl (4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylate (CID 161311261) is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;3-hydroxybutan-2-one;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;3-oxobutan-2-yl (4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylate.

What is the SMILES notation for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;3-hydroxybutan-2-one;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;3-oxobutan-2-yl (4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylate?

The canonical SMILES for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;3-hydroxybutan-2-one;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;3-oxobutan-2-yl (4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylate is C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(=O)C(C)O.CC(=O)C(C)OC(=O)[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1.Cc1nc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)oc1C.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](C(=O)O)C[C@H]2CS1)c1ccccc1.

What is the InChIKey of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;3-hydroxybutan-2-one;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;3-oxobutan-2-yl (4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylate?

The InChIKey is VIXMTDKMNVPTKZ-GSZUWIMTSA-N. The full InChI is InChI=1S/C60H6.C25H24F2N2O5S.C21H18F2N2O4S.C19H4.C18H19F2N3O2S.C4H8O2.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-14(30)15(2)34-23(32)21-10-17-12-35-24(28-22(31)16-6-4-3-5-7-16)29-25(17,13-33-21)19-9-8-18(26)11-20(19)27;22-14-6-7-15(16(23)9-14)21-11-29-17(19(27)28)8-13(21)10-30-20(25-21)24-18(26)12-4-2-1-3-5-12;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-9-10(2)25-16(22-9)15-5-11-7-26-17(21)23-18(11,8-24-15)13-4-3-12(19)6-14(13)20;1-3(5)4(2)6;/h1-2H3;3-9,11,15,17,21H,10,12-13H2,1-2H3,(H,28,29,31);1-7,9,13,17H,8,10-11H2,(H,27,28)(H,24,25,26);1H,2H3;3-4,6,11,15H,5,7-8H2,1-2H3,(H2,21,23);3,5H,1-2H3;1H4/t;15?,17-,21+,25-;13-,17+,21-;;11-,15+,18-;;/m.00.0../s1.

What are the key properties of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;3-hydroxybutan-2-one;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;3-oxobutan-2-yl (4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylate?

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;3-hydroxybutan-2-one;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;3-oxobutan-2-yl (4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylate has a molecular weight of 2377.52 g/mol, XLogP of 12.79, 11 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;3-hydroxybutan-2-one;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;3-oxobutan-2-yl (4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylate is sourced from PubChem (CID 161311261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).