N-[8a-(2,4-difluorophenyl)-4-methyl-6-phenyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide

C27H24F2N2O2S — CID 123560663

IUPACN-[8a-(2,4-difluorophenyl)-4-methyl-6-phenyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCC1SC(NC(=O)c2ccccc2)=NC2(c3ccc(F)cc3F)COC(c3ccccc3)CC12
InChIInChI=1S/C27H24F2N2O2S/c1-17-22-15-24(18-8-4-2-5-9-18)33-16-27(22,21-13-12-20(28)14-23(21)29)31-26(34-17)30-25(32)19-10-6-3-7-11-19/h2-14,17,22,24H,15-16H2,1H3,(H,30,31,32)
InChIKeyWZFIIKOMTMAHCA-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.86
Rot. Bonds3

About N-[8a-(2,4-difluorophenyl)-4-methyl-6-phenyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide

N-[8a-(2,4-difluorophenyl)-4-methyl-6-phenyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 123560663) has the molecular formula C27H24F2N2O2S and a molecular weight of 478.56 g/mol. Its IUPAC name is N-[8a-(2,4-difluorophenyl)-4-methyl-6-phenyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[8a-(2,4-difluorophenyl)-4-methyl-6-phenyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID123560663
Molecular FormulaC27H24F2N2O2S
Molecular Weight478.56 g/mol
Exact Mass478.15
IUPAC NameN-[8a-(2,4-difluorophenyl)-4-methyl-6-phenyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCC1SC(NC(=O)c2ccccc2)=NC2(c3ccc(F)cc3F)COC(c3ccccc3)CC12
InChIInChI=1S/C27H24F2N2O2S/c1-17-22-15-24(18-8-4-2-5-9-18)33-16-27(22,21-13-12-20(28)14-23(21)29)31-26(34-17)30-25(32)19-10-6-3-7-11-19/h2-14,17,22,24H,15-16H2,1H3,(H,30,31,32)
InChIKeyWZFIIKOMTMAHCA-UHFFFAOYSA-N
XLogP5.86
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[8a-(2,4-difluorophenyl)-4-methyl-6-phenyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[8a-(2,4-difluorophenyl)-4-methyl-6-phenyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide (CID 123560663) is N-[8a-(2,4-difluorophenyl)-4-methyl-6-phenyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[8a-(2,4-difluorophenyl)-4-methyl-6-phenyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[8a-(2,4-difluorophenyl)-4-methyl-6-phenyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide is CC1SC(NC(=O)c2ccccc2)=NC2(c3ccc(F)cc3F)COC(c3ccccc3)CC12.
What is the InChIKey of N-[8a-(2,4-difluorophenyl)-4-methyl-6-phenyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is WZFIIKOMTMAHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O2S/c1-17-22-15-24(18-8-4-2-5-9-18)33-16-27(22,21-13-12-20(28)14-23(21)29)31-26(34-17)30-25(32)19-10-6-3-7-11-19/h2-14,17,22,24H,15-16H2,1H3,(H,30,31,32).
What are the key properties of N-[8a-(2,4-difluorophenyl)-4-methyl-6-phenyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[8a-(2,4-difluorophenyl)-4-methyl-6-phenyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 478.56 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8a-(2,4-difluorophenyl)-4-methyl-6-phenyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 123560663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).