4-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C25H23FN2O2S — CID 4168922

IUPAC4-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(C)c(CN2C(=O)CSc3ccc(C(=O)NCc4ccc(F)cc4)cc32)c1
InChIInChI=1S/C25H23FN2O2S/c1-16-3-4-17(2)20(11-16)14-28-22-12-19(7-10-23(22)31-15-24(28)29)25(30)27-13-18-5-8-21(26)9-6-18/h3-12H,13-15H2,1-2H3,(H,27,30)
InChIKeyXFZBPEMROXBPOX-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.01
Rot. Bonds5

About 4-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

4-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 4168922) has the molecular formula C25H23FN2O2S and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID4168922
Molecular FormulaC25H23FN2O2S
Molecular Weight434.54 g/mol
Exact Mass434.15
IUPAC Name4-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(C)c(CN2C(=O)CSc3ccc(C(=O)NCc4ccc(F)cc4)cc32)c1
InChIInChI=1S/C25H23FN2O2S/c1-16-3-4-17(2)20(11-16)14-28-22-12-19(7-10-23(22)31-15-24(28)29)25(30)27-13-18-5-8-21(26)9-6-18/h3-12H,13-15H2,1-2H3,(H,27,30)
InChIKeyXFZBPEMROXBPOX-UHFFFAOYSA-N
XLogP5.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide 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 4-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 4168922) is 4-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1ccc(C)c(CN2C(=O)CSc3ccc(C(=O)NCc4ccc(F)cc4)cc32)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is XFZBPEMROXBPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2S/c1-16-3-4-17(2)20(11-16)14-28-22-12-19(7-10-23(22)31-15-24(28)29)25(30)27-13-18-5-8-21(26)9-6-18/h3-12H,13-15H2,1-2H3,(H,27,30).
What are the key properties of 4-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4168922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).