N-[(4aR,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

C22H19F2N3O3S — CID 118543185

IUPACN-[(4aR,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
SMILESN#Cc1cc([C@]23COC(CO)C[C@H]2CSC(NC(=O)c2ccccc2)=N3)c(F)cc1F
InChIInChI=1S/C22H19F2N3O3S/c23-18-8-19(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/h1-6,8,15-16,28H,7,10-12H2,(H,26,27,29)/t15-,16?,22-/m0/s1
InChIKeyRKXTVKJHYSANMD-HNOVQZRZSA-N
MW443.48 g/mol
LogP2.96
Rot. Bonds3

About N-[(4aR,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,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 (PubChem CID 118543185) has the molecular formula C22H19F2N3O3S and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[(4aR,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.

Molecular Properties

Compound NameN-[(4aR,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
PubChem CID118543185
Molecular FormulaC22H19F2N3O3S
Molecular Weight443.48 g/mol
Exact Mass443.11
IUPAC NameN-[(4aR,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
SMILESN#Cc1cc([C@]23COC(CO)C[C@H]2CSC(NC(=O)c2ccccc2)=N3)c(F)cc1F
InChIInChI=1S/C22H19F2N3O3S/c23-18-8-19(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/h1-6,8,15-16,28H,7,10-12H2,(H,26,27,29)/t15-,16?,22-/m0/s1
InChIKeyRKXTVKJHYSANMD-HNOVQZRZSA-N
XLogP2.96
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4aR,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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,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?
The IUPAC name of N-[(4aR,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 (CID 118543185) is N-[(4aR,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.
What is the SMILES notation for N-[(4aR,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?
The canonical SMILES for N-[(4aR,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 is N#Cc1cc([C@]23COC(CO)C[C@H]2CSC(NC(=O)c2ccccc2)=N3)c(F)cc1F.
What is the InChIKey of N-[(4aR,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?
The InChIKey is RKXTVKJHYSANMD-HNOVQZRZSA-N. The full InChI is InChI=1S/C22H19F2N3O3S/c23-18-8-19(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/h1-6,8,15-16,28H,7,10-12H2,(H,26,27,29)/t15-,16?,22-/m0/s1.
What are the key properties of N-[(4aR,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,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 has a molecular weight of 443.48 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,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 is sourced from PubChem (CID 118543185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).