N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide

C24H24F2N2O2S — CID 90253573

IUPACN-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCC1([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)CC1
InChIInChI=1S/C24H24F2N2O2S/c1-23(9-10-23)20-11-16-13-31-22(27-21(29)15-5-3-2-4-6-15)28-24(16,14-30-20)18-8-7-17(25)12-19(18)26/h2-8,12,16,20H,9-11,13-14H2,1H3,(H,27,28,29)/t16-,20+,24-/m0/s1
InChIKeyOKFLQWFZTBUPOG-GANZUKCXSA-N
MW442.53 g/mol
LogP4.90
Rot. Bonds3

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

N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 90253573) has the molecular formula C24H24F2N2O2S and a molecular weight of 442.53 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID90253573
Molecular FormulaC24H24F2N2O2S
Molecular Weight442.53 g/mol
Exact Mass442.15
IUPAC NameN-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCC1([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)CC1
InChIInChI=1S/C24H24F2N2O2S/c1-23(9-10-23)20-11-16-13-31-22(27-21(29)15-5-3-2-4-6-15)28-24(16,14-30-20)18-8-7-17(25)12-19(18)26/h2-8,12,16,20H,9-11,13-14H2,1H3,(H,27,28,29)/t16-,20+,24-/m0/s1
InChIKeyOKFLQWFZTBUPOG-GANZUKCXSA-N
XLogP4.90
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide (CID 90253573) is N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide is CC1([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)CC1.
What is the InChIKey of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is OKFLQWFZTBUPOG-GANZUKCXSA-N. The full InChI is InChI=1S/C24H24F2N2O2S/c1-23(9-10-23)20-11-16-13-31-22(27-21(29)15-5-3-2-4-6-15)28-24(16,14-30-20)18-8-7-17(25)12-19(18)26/h2-8,12,16,20H,9-11,13-14H2,1H3,(H,27,28,29)/t16-,20+,24-/m0/s1.
What are the key properties of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 442.53 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 90253573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).