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

C23H24F3N3O2S — CID 123486265

IUPACN-[8a-[2,4-difluoro-5-(methylaminomethyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCNCc1cc(C23COC(CF)CC2CSC(NC(=O)c2ccccc2)=N3)c(F)cc1F
InChIInChI=1S/C23H24F3N3O2S/c1-27-11-15-7-18(20(26)9-19(15)25)23-13-31-17(10-24)8-16(23)12-32-22(29-23)28-21(30)14-5-3-2-4-6-14/h2-7,9,16-17,27H,8,10-13H2,1H3,(H,28,29,30)
InChIKeyDVHIASBJSLPENA-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.79
Rot. Bonds5

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

N-[8a-[2,4-difluoro-5-(methylaminomethyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 123486265) has the molecular formula C23H24F3N3O2S and a molecular weight of 463.53 g/mol. Its IUPAC name is N-[8a-[2,4-difluoro-5-(methylaminomethyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[8a-[2,4-difluoro-5-(methylaminomethyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID123486265
Molecular FormulaC23H24F3N3O2S
Molecular Weight463.53 g/mol
Exact Mass463.15
IUPAC NameN-[8a-[2,4-difluoro-5-(methylaminomethyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCNCc1cc(C23COC(CF)CC2CSC(NC(=O)c2ccccc2)=N3)c(F)cc1F
InChIInChI=1S/C23H24F3N3O2S/c1-27-11-15-7-18(20(26)9-19(15)25)23-13-31-17(10-24)8-16(23)12-32-22(29-23)28-21(30)14-5-3-2-4-6-14/h2-7,9,16-17,27H,8,10-13H2,1H3,(H,28,29,30)
InChIKeyDVHIASBJSLPENA-UHFFFAOYSA-N
XLogP3.79
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[8a-[2,4-difluoro-5-(methylaminomethyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide with MolForge

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Related Compounds

N-[(4aR,6R,8aS)-8a-(5-bromo-2,4-difluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 86762640
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
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
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
N-[8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 123172900
ethyl 3-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-3-oxopropanoate
CID 90331856
N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-hydroxyprop-2-ynyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90064325
tert-butyl N-[[2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]carbamate
CID 123463338
(4aR,6R,8aS)-2-benzamido-8a-(5-bromo-2-fluorophenyl)-N-(1-oxopropan-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide
CID 86762658
N-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 70259655
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
N-[(4aR,6R,8aS)-8a-[2-fluoro-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90211815

Frequently Asked Questions

What is the IUPAC name of N-[8a-[2,4-difluoro-5-(methylaminomethyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[8a-[2,4-difluoro-5-(methylaminomethyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide (CID 123486265) is N-[8a-[2,4-difluoro-5-(methylaminomethyl)phenyl]-6-(fluoromethyl)-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-difluoro-5-(methylaminomethyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[8a-[2,4-difluoro-5-(methylaminomethyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide is CNCc1cc(C23COC(CF)CC2CSC(NC(=O)c2ccccc2)=N3)c(F)cc1F.
What is the InChIKey of N-[8a-[2,4-difluoro-5-(methylaminomethyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is DVHIASBJSLPENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2S/c1-27-11-15-7-18(20(26)9-19(15)25)23-13-31-17(10-24)8-16(23)12-32-22(29-23)28-21(30)14-5-3-2-4-6-14/h2-7,9,16-17,27H,8,10-13H2,1H3,(H,28,29,30).
What are the key properties of N-[8a-[2,4-difluoro-5-(methylaminomethyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[8a-[2,4-difluoro-5-(methylaminomethyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 463.53 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8a-[2,4-difluoro-5-(methylaminomethyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 123486265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).