(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(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;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;1-aminopropan-2-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne

C172H104F8N12O14S4 — CID 159172328

IUPAC(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(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;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;1-aminopropan-2-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC.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(=O)CN.CC(=O)CNC(=O)[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1.Cc1cnc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)o1.Cc1cnc([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)o1.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](C(=O)O)C[C@H]2CS1)c1ccccc1
InChIInChI=1S/C32H6.C31H4.C24H23F2N3O4S.C24H21F2N3O3S.C21H18F2N2O4S.C19H4.C17H17F2N3O2S.C3H7NO.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-14(30)11-27-22(32)20-9-16-12-34-23(28-21(31)15-5-3-2-4-6-15)29-24(16,13-33-20)18-8-7-17(25)10-19(18)26;1-14-11-27-22(32-14)20-9-16-12-33-23(28-21(30)15-5-3-2-4-6-15)29-24(16,13-31-20)18-8-7-17(25)10-19(18)26;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;1-9-6-21-15(24-9)14-4-10-7-25-16(20)22-17(10,8-23-14)12-3-2-11(18)5-13(12)19;1-3(5)2-4;/h1-2H3;1H,2H3;2-8,10,16,20H,9,11-13H2,1H3,(H,27,32)(H,28,29,31);2-8,10-11,16,20H,9,12-13H2,1H3,(H,28,29,30);1-7,9,13,17H,8,10-11H2,(H,27,28)(H,24,25,26);1H,2H3;2-3,5-6,10,14H,4,7-8H2,1H3,(H2,20,22);2,4H2,1H3;1H4/t;;2*16-,20+,24-;13-,17+,21-;;10-,14+,17-;;/m..000.0../s1
InChIKeyKLVRHZLWDSHEMU-KQZOHXKDSA-N
MW2843.05 g/mol
LogP16.65
Rot. Bonds14

About (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(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;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;1-aminopropan-2-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(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;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;1-aminopropan-2-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne (PubChem CID 159172328) has the molecular formula C172H104F8N12O14S4 and a molecular weight of 2843.05 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(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;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;1-aminopropan-2-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne.

Molecular Properties

Compound Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(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;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;1-aminopropan-2-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne
PubChem CID159172328
Molecular FormulaC172H104F8N12O14S4
Molecular Weight2843.05 g/mol
Exact Mass2840.66
IUPAC Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(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;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;1-aminopropan-2-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC.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(=O)CN.CC(=O)CNC(=O)[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1.Cc1cnc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)o1.Cc1cnc([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)o1.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](C(=O)O)C[C@H]2CS1)c1ccccc1
InChIInChI=1S/C32H6.C31H4.C24H23F2N3O4S.C24H21F2N3O3S.C21H18F2N2O4S.C19H4.C17H17F2N3O2S.C3H7NO.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-14(30)11-27-22(32)20-9-16-12-34-23(28-21(31)15-5-3-2-4-6-15)29-24(16,13-33-20)18-8-7-17(25)10-19(18)26;1-14-11-27-22(32-14)20-9-16-12-33-23(28-21(30)15-5-3-2-4-6-15)29-24(16,13-31-20)18-8-7-17(25)10-19(18)26;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;1-9-6-21-15(24-9)14-4-10-7-25-16(20)22-17(10,8-23-14)12-3-2-11(18)5-13(12)19;1-3(5)2-4;/h1-2H3;1H,2H3;2-8,10,16,20H,9,11-13H2,1H3,(H,27,32)(H,28,29,31);2-8,10-11,16,20H,9,12-13H2,1H3,(H,28,29,30);1-7,9,13,17H,8,10-11H2,(H,27,28)(H,24,25,26);1H,2H3;2-3,5-6,10,14H,4,7-8H2,1H3,(H2,20,22);2,4H2,1H3;1H4/t;;2*16-,20+,24-;13-,17+,21-;;10-,14+,17-;;/m..000.0../s1
InChIKeyKLVRHZLWDSHEMU-KQZOHXKDSA-N
XLogP16.65
TPSA378.30 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms210
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002843.05
LogP ≤ 516.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(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;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;1-aminopropan-2-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(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;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;1-aminopropan-2-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne?
The IUPAC name of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(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;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;1-aminopropan-2-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne (CID 159172328) is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(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;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;1-aminopropan-2-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne.
What is the SMILES notation for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(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;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;1-aminopropan-2-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne?
The canonical SMILES for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(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;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;1-aminopropan-2-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne is C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC.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(=O)CN.CC(=O)CNC(=O)[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1.Cc1cnc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)o1.Cc1cnc([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)o1.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-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(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;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;1-aminopropan-2-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne?
The InChIKey is KLVRHZLWDSHEMU-KQZOHXKDSA-N. The full InChI is InChI=1S/C32H6.C31H4.C24H23F2N3O4S.C24H21F2N3O3S.C21H18F2N2O4S.C19H4.C17H17F2N3O2S.C3H7NO.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-14(30)11-27-22(32)20-9-16-12-34-23(28-21(31)15-5-3-2-4-6-15)29-24(16,13-33-20)18-8-7-17(25)10-19(18)26;1-14-11-27-22(32-14)20-9-16-12-33-23(28-21(30)15-5-3-2-4-6-15)29-24(16,13-31-20)18-8-7-17(25)10-19(18)26;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;1-9-6-21-15(24-9)14-4-10-7-25-16(20)22-17(10,8-23-14)12-3-2-11(18)5-13(12)19;1-3(5)2-4;/h1-2H3;1H,2H3;2-8,10,16,20H,9,11-13H2,1H3,(H,27,32)(H,28,29,31);2-8,10-11,16,20H,9,12-13H2,1H3,(H,28,29,30);1-7,9,13,17H,8,10-11H2,(H,27,28)(H,24,25,26);1H,2H3;2-3,5-6,10,14H,4,7-8H2,1H3,(H2,20,22);2,4H2,1H3;1H4/t;;2*16-,20+,24-;13-,17+,21-;;10-,14+,17-;;/m..000.0../s1.
What are the key properties of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(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;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;1-aminopropan-2-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne?
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(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;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;1-aminopropan-2-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne has a molecular weight of 2843.05 g/mol, XLogP of 16.65, 14 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(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;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;1-aminopropan-2-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne is sourced from PubChem (CID 159172328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).