N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;5-[(4aR,6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-2,4-difluorobenzonitrile;deca-1,3,5,7,9-pentayne;methane;undeca-1,3,5,7,9-pentayne

C88H69F6N9O8S3 — CID 159566702

About N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;5-[(4aR,6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-2,4-difluorobenzonitrile;deca-1,3,5,7,9-pentayne;methane;undeca-1,3,5,7,9-pentayne

N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;5-[(4aR,6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-2,4-difluorobenzonitrile;deca-1,3,5,7,9-pentayne;methane;undeca-1,3,5,7,9-pentayne (PubChem CID 159566702) has the molecular formula C88H69F6N9O8S3 and a molecular weight of 1590.76 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;5-[(4aR,6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-2,4-difluorobenzonitrile;deca-1,3,5,7,9-pentayne;methane;undeca-1,3,5,7,9-pentayne.

Molecular Properties

• Compound Name: N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;5-[(4aR,6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-2,4-difluorobenzonitrile;deca-1,3,5,7,9-pentayne;methane;undeca-1,3,5,7,9-pentayne
• PubChem CID: 159566702
• Molecular Formula: C88H69F6N9O8S3
• Molecular Weight: 1590.76 g/mol
• Exact Mass: 1589.43
• IUPAC Name: N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;5-[(4aR,6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-2,4-difluorobenzonitrile;deca-1,3,5,7,9-pentayne;methane;undeca-1,3,5,7,9-pentayne
• SMILES: C.C#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC.N#Cc1cc([C@]23CO[C@@H](CO)C[C@H]2CSC(N)=N3)c(F)cc1F.N#Cc1cc([C@]23CO[C@@H](CO)C[C@H]2CSC(NC(=O)c2ccccc2)=N3)c(F)cc1F.N#Cc1cc([C@]23CO[C@@H](COCc4ccccc4)C[C@H]2CSC(NC(=O)c2ccccc2)=N3)c(F)cc1F
• InChI: InChI=1S/C29H25F2N3O3S.C22H19F2N3O3S.C15H15F2N3O2S.C11H4.C10H2.CH4/c30-25-13-26(31)24(11-21(25)14-32)29-18-37-23(16-36-15-19-7-3-1-4-8-19)12-22(29)17-38-28(34-29)33-27(35)20-9-5-2-6-10-20;23-18-8-19(24)17(6-14(18)9-25)22-12-30-16(10-28)7-15(22)11-31-21(27-22)26-20(29)13-4-2-1-3-5-13;16-12-3-13(17)11(1-8(12)4-18)15-7-22-10(5-21)2-9(15)6-23-14(19)20-15;1-3-5-7-9-11-10-8-6-4-2;1-3-5-7-9-10-8-6-4-2;/h1-11,13,22-23H,12,15-18H2,(H,33,34,35);1-6,8,15-16,28H,7,10-12H2,(H,26,27,29);1,3,9-10,21H,2,5-7H2,(H2,19,20);1H,2H3;1-2H;1H4/t22-,23+,29-;15-,16+,22-;9-,10+,15-;;;/m000.../s1
• InChIKey: MHHDLKIFWVUFFX-QQYNKTBMSA-N
• XLogP: 11.19
• TPSA: 270.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1590.76
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;5-[(4aR,6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-2,4-difluorobenzonitrile;deca-1,3,5,7,9-pentayne;methane;undeca-1,3,5,7,9-pentayne?

The IUPAC name of N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;5-[(4aR,6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-2,4-difluorobenzonitrile;deca-1,3,5,7,9-pentayne;methane;undeca-1,3,5,7,9-pentayne (CID 159566702) is N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;5-[(4aR,6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-2,4-difluorobenzonitrile;deca-1,3,5,7,9-pentayne;methane;undeca-1,3,5,7,9-pentayne.

What is the SMILES notation for N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;5-[(4aR,6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-2,4-difluorobenzonitrile;deca-1,3,5,7,9-pentayne;methane;undeca-1,3,5,7,9-pentayne?

The canonical SMILES for N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;5-[(4aR,6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-2,4-difluorobenzonitrile;deca-1,3,5,7,9-pentayne;methane;undeca-1,3,5,7,9-pentayne is C.C#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC.N#Cc1cc([C@]23CO[C@@H](CO)C[C@H]2CSC(N)=N3)c(F)cc1F.N#Cc1cc([C@]23CO[C@@H](CO)C[C@H]2CSC(NC(=O)c2ccccc2)=N3)c(F)cc1F.N#Cc1cc([C@]23CO[C@@H](COCc4ccccc4)C[C@H]2CSC(NC(=O)c2ccccc2)=N3)c(F)cc1F.

What is the InChIKey of N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;5-[(4aR,6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-2,4-difluorobenzonitrile;deca-1,3,5,7,9-pentayne;methane;undeca-1,3,5,7,9-pentayne?

The InChIKey is MHHDLKIFWVUFFX-QQYNKTBMSA-N. The full InChI is InChI=1S/C29H25F2N3O3S.C22H19F2N3O3S.C15H15F2N3O2S.C11H4.C10H2.CH4/c30-25-13-26(31)24(11-21(25)14-32)29-18-37-23(16-36-15-19-7-3-1-4-8-19)12-22(29)17-38-28(34-29)33-27(35)20-9-5-2-6-10-20;23-18-8-19(24)17(6-14(18)9-25)22-12-30-16(10-28)7-15(22)11-31-21(27-22)26-20(29)13-4-2-1-3-5-13;16-12-3-13(17)11(1-8(12)4-18)15-7-22-10(5-21)2-9(15)6-23-14(19)20-15;1-3-5-7-9-11-10-8-6-4-2;1-3-5-7-9-10-8-6-4-2;/h1-11,13,22-23H,12,15-18H2,(H,33,34,35);1-6,8,15-16,28H,7,10-12H2,(H,26,27,29);1,3,9-10,21H,2,5-7H2,(H2,19,20);1H,2H3;1-2H;1H4/t22-,23+,29-;15-,16+,22-;9-,10+,15-;;;/m000.../s1.

What are the key properties of N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;5-[(4aR,6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-2,4-difluorobenzonitrile;deca-1,3,5,7,9-pentayne;methane;undeca-1,3,5,7,9-pentayne?

N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;5-[(4aR,6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-2,4-difluorobenzonitrile;deca-1,3,5,7,9-pentayne;methane;undeca-1,3,5,7,9-pentayne has a molecular weight of 1590.76 g/mol, XLogP of 11.19, 11 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;5-[(4aR,6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-2,4-difluorobenzonitrile;deca-1,3,5,7,9-pentayne;methane;undeca-1,3,5,7,9-pentayne is sourced from PubChem (CID 159566702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).