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

C24H24F2N2O2S — CID 90253535

IUPACN-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[(1R,2R)-2-methylcyclopropyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESC[C@@H]1C[C@H]1[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIInChI=1S/C24H24F2N2O2S/c1-14-9-18(14)21-10-16-12-31-23(27-22(29)15-5-3-2-4-6-15)28-24(16,13-30-21)19-8-7-17(25)11-20(19)26/h2-8,11,14,16,18,21H,9-10,12-13H2,1H3,(H,27,28,29)/t14-,16+,18-,21-,24+/m1/s1
InChIKeyUCSQHODRQMDXKT-ODLVBLMHSA-N
MW442.53 g/mol
LogP4.75
Rot. Bonds3

About N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[(1R,2R)-2-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-[(1R,2R)-2-methylcyclopropyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 90253535) 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-[(1R,2R)-2-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-[(1R,2R)-2-methylcyclopropyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID90253535
Molecular FormulaC24H24F2N2O2S
Molecular Weight442.53 g/mol
Exact Mass442.15
IUPAC NameN-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[(1R,2R)-2-methylcyclopropyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESC[C@@H]1C[C@H]1[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIInChI=1S/C24H24F2N2O2S/c1-14-9-18(14)21-10-16-12-31-23(27-22(29)15-5-3-2-4-6-15)28-24(16,13-30-21)19-8-7-17(25)11-20(19)26/h2-8,11,14,16,18,21H,9-10,12-13H2,1H3,(H,27,28,29)/t14-,16+,18-,21-,24+/m1/s1
InChIKeyUCSQHODRQMDXKT-ODLVBLMHSA-N
XLogP4.75
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 ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[(1R,2R)-2-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-[(1R,2R)-2-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-[(1R,2R)-2-methylcyclopropyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide (CID 90253535) is N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[(1R,2R)-2-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-[(1R,2R)-2-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-[(1R,2R)-2-methylcyclopropyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide is C[C@@H]1C[C@H]1[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1.
What is the InChIKey of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[(1R,2R)-2-methylcyclopropyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is UCSQHODRQMDXKT-ODLVBLMHSA-N. The full InChI is InChI=1S/C24H24F2N2O2S/c1-14-9-18(14)21-10-16-12-31-23(27-22(29)15-5-3-2-4-6-15)28-24(16,13-30-21)19-8-7-17(25)11-20(19)26/h2-8,11,14,16,18,21H,9-10,12-13H2,1H3,(H,27,28,29)/t14-,16+,18-,21-,24+/m1/s1.
What are the key properties of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[(1R,2R)-2-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-[(1R,2R)-2-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 4.75, 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-[(1R,2R)-2-methylcyclopropyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 90253535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).