N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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-(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-(2,2-dimethoxyethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxoethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;2,2-dimethoxyethanamine;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane

C216H154F12N17O23PS6 — CID 158982917

IUPACN-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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-(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-(2,2-dimethoxyethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxoethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;2,2-dimethoxyethanamine;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COC(CN)OC.COC(CNC(=O)[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1)OC.NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ncco3)C[C@H]2CS1.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](C(=O)O)C[C@H]2CS1)c1ccccc1.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](CO)C[C@H]2CS1)c1ccccc1.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ncco3)C[C@H]2CS1)c1ccccc1.O=CCNC(=O)[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1.P
InChIInChI=1S/C25H27F2N3O5S.C23H21F2N3O4S.C23H19F2N3O3S.C22H2.C21H18F2N2O4S.C21H20F2N2O3S.C21H4.C20H6.C19H4.C16H15F2N3O2S.C4H11NO2.CH4.H3P/c1-33-21(34-2)12-28-23(32)20-10-16-13-36-24(29-22(31)15-6-4-3-5-7-15)30-25(16,14-35-20)18-9-8-17(26)11-19(18)27;24-16-6-7-17(18(25)11-16)23-13-32-19(21(31)26-8-9-29)10-15(23)12-33-22(28-23)27-20(30)14-4-2-1-3-5-14;24-16-6-7-17(18(25)11-16)23-13-31-19(21-26-8-9-30-21)10-15(23)12-32-22(28-23)27-20(29)14-4-2-1-3-5-14;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;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;22-15-6-7-17(18(23)9-15)21-12-28-16(10-26)8-14(21)11-29-20(25-21)24-19(27)13-4-2-1-3-5-13;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;17-10-1-2-11(12(18)6-10)16-8-23-13(14-20-3-4-22-14)5-9(16)7-24-15(19)21-16;1-6-4(3-5)7-2;;/h3-9,11,16,20-21H,10,12-14H2,1-2H3,(H,28,32)(H,29,30,31);1-7,9,11,15,19H,8,10,12-13H2,(H,26,31)(H,27,28,30);1-9,11,15,19H,10,12-13H2,(H,27,28,29);1-2H;1-7,9,13,17H,8,10-11H2,(H,27,28)(H,24,25,26);1-7,9,14,16,26H,8,10-12H2,(H,24,25,27);1H,2H3;1-2H3;1H,2H3;1-4,6,9,13H,5,7-8H2,(H2,19,21);4H,3,5H2,1-2H3;1H4;1H3/t16-,20+,25-;2*15-,19+,23-;;13-,17+,21-;14-,16+,21-;;;;9-,13+,16-;;;/m000.00...0.../s1
InChIKeyJPFLVOQHFWSVDL-ORJKVNMUSA-N
MW3807.06 g/mol
LogP21.90
Rot. Bonds26

About N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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-(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-(2,2-dimethoxyethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxoethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;2,2-dimethoxyethanamine;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane

N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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-(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-(2,2-dimethoxyethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxoethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;2,2-dimethoxyethanamine;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane (PubChem CID 158982917) has the molecular formula C216H154F12N17O23PS6 and a molecular weight of 3807.06 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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-(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-(2,2-dimethoxyethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxoethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;2,2-dimethoxyethanamine;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane.

Molecular Properties

Compound NameN-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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-(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-(2,2-dimethoxyethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxoethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;2,2-dimethoxyethanamine;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane
PubChem CID158982917
Molecular FormulaC216H154F12N17O23PS6
Molecular Weight3807.06 g/mol
Exact Mass3803.93
IUPAC NameN-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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-(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-(2,2-dimethoxyethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxoethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;2,2-dimethoxyethanamine;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COC(CN)OC.COC(CNC(=O)[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1)OC.NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ncco3)C[C@H]2CS1.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](C(=O)O)C[C@H]2CS1)c1ccccc1.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](CO)C[C@H]2CS1)c1ccccc1.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ncco3)C[C@H]2CS1)c1ccccc1.O=CCNC(=O)[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1.P
InChIInChI=1S/C25H27F2N3O5S.C23H21F2N3O4S.C23H19F2N3O3S.C22H2.C21H18F2N2O4S.C21H20F2N2O3S.C21H4.C20H6.C19H4.C16H15F2N3O2S.C4H11NO2.CH4.H3P/c1-33-21(34-2)12-28-23(32)20-10-16-13-36-24(29-22(31)15-6-4-3-5-7-15)30-25(16,14-35-20)18-9-8-17(26)11-19(18)27;24-16-6-7-17(18(25)11-16)23-13-32-19(21(31)26-8-9-29)10-15(23)12-33-22(28-23)27-20(30)14-4-2-1-3-5-14;24-16-6-7-17(18(25)11-16)23-13-31-19(21-26-8-9-30-21)10-15(23)12-32-22(28-23)27-20(29)14-4-2-1-3-5-14;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;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;22-15-6-7-17(18(23)9-15)21-12-28-16(10-26)8-14(21)11-29-20(25-21)24-19(27)13-4-2-1-3-5-13;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;17-10-1-2-11(12(18)6-10)16-8-23-13(14-20-3-4-22-14)5-9(16)7-24-15(19)21-16;1-6-4(3-5)7-2;;/h3-9,11,16,20-21H,10,12-14H2,1-2H3,(H,28,32)(H,29,30,31);1-7,9,11,15,19H,8,10,12-13H2,(H,26,31)(H,27,28,30);1-9,11,15,19H,10,12-13H2,(H,27,28,29);1-2H;1-7,9,13,17H,8,10-11H2,(H,27,28)(H,24,25,26);1-7,9,14,16,26H,8,10-12H2,(H,24,25,27);1H,2H3;1-2H3;1H,2H3;1-4,6,9,13H,5,7-8H2,(H2,19,21);4H,3,5H2,1-2H3;1H4;1H3/t16-,20+,25-;2*15-,19+,23-;;13-,17+,21-;14-,16+,21-;;;;9-,13+,16-;;;/m000.00...0.../s1
InChIKeyJPFLVOQHFWSVDL-ORJKVNMUSA-N
XLogP21.90
TPSA548.86 Ų
H-Bond Donors11
H-Bond Acceptors38
Rotatable Bonds26
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003807.06
LogP ≤ 521.90
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1038

Analyze N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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-(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-(2,2-dimethoxyethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxoethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;2,2-dimethoxyethanamine;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane with MolForge

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What is the IUPAC name of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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-(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-(2,2-dimethoxyethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxoethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;2,2-dimethoxyethanamine;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane?
The IUPAC name of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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-(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-(2,2-dimethoxyethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxoethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;2,2-dimethoxyethanamine;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane (CID 158982917) is N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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-(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-(2,2-dimethoxyethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxoethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;2,2-dimethoxyethanamine;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane.
What is the SMILES notation for N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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-(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-(2,2-dimethoxyethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxoethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;2,2-dimethoxyethanamine;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane?
The canonical SMILES for N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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-(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-(2,2-dimethoxyethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxoethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;2,2-dimethoxyethanamine;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane is C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COC(CN)OC.COC(CNC(=O)[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1)OC.NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ncco3)C[C@H]2CS1.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](C(=O)O)C[C@H]2CS1)c1ccccc1.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](CO)C[C@H]2CS1)c1ccccc1.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ncco3)C[C@H]2CS1)c1ccccc1.O=CCNC(=O)[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1.P.
What is the InChIKey of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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-(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-(2,2-dimethoxyethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxoethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;2,2-dimethoxyethanamine;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane?
The InChIKey is JPFLVOQHFWSVDL-ORJKVNMUSA-N. The full InChI is InChI=1S/C25H27F2N3O5S.C23H21F2N3O4S.C23H19F2N3O3S.C22H2.C21H18F2N2O4S.C21H20F2N2O3S.C21H4.C20H6.C19H4.C16H15F2N3O2S.C4H11NO2.CH4.H3P/c1-33-21(34-2)12-28-23(32)20-10-16-13-36-24(29-22(31)15-6-4-3-5-7-15)30-25(16,14-35-20)18-9-8-17(26)11-19(18)27;24-16-6-7-17(18(25)11-16)23-13-32-19(21(31)26-8-9-29)10-15(23)12-33-22(28-23)27-20(30)14-4-2-1-3-5-14;24-16-6-7-17(18(25)11-16)23-13-31-19(21-26-8-9-30-21)10-15(23)12-32-22(28-23)27-20(29)14-4-2-1-3-5-14;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;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;22-15-6-7-17(18(23)9-15)21-12-28-16(10-26)8-14(21)11-29-20(25-21)24-19(27)13-4-2-1-3-5-13;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;17-10-1-2-11(12(18)6-10)16-8-23-13(14-20-3-4-22-14)5-9(16)7-24-15(19)21-16;1-6-4(3-5)7-2;;/h3-9,11,16,20-21H,10,12-14H2,1-2H3,(H,28,32)(H,29,30,31);1-7,9,11,15,19H,8,10,12-13H2,(H,26,31)(H,27,28,30);1-9,11,15,19H,10,12-13H2,(H,27,28,29);1-2H;1-7,9,13,17H,8,10-11H2,(H,27,28)(H,24,25,26);1-7,9,14,16,26H,8,10-12H2,(H,24,25,27);1H,2H3;1-2H3;1H,2H3;1-4,6,9,13H,5,7-8H2,(H2,19,21);4H,3,5H2,1-2H3;1H4;1H3/t16-,20+,25-;2*15-,19+,23-;;13-,17+,21-;14-,16+,21-;;;;9-,13+,16-;;;/m000.00...0.../s1.
What are the key properties of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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-(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-(2,2-dimethoxyethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxoethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;2,2-dimethoxyethanamine;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane?
N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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-(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-(2,2-dimethoxyethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxoethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;2,2-dimethoxyethanamine;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane has a molecular weight of 3807.06 g/mol, XLogP of 21.90, 26 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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-(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-(2,2-dimethoxyethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-N-(2-oxoethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide;2,2-dimethoxyethanamine;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane is sourced from PubChem (CID 158982917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).