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

C24H21FN2O3S — CID 5065782

IUPAC4-[(4-fluorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2
InChIInChI=1S/C24H21FN2O3S/c1-15-3-9-21(30-2)19(11-15)26-24(29)17-6-10-22-20(12-17)27(23(28)14-31-22)13-16-4-7-18(25)8-5-16/h3-12H,13-14H2,1-2H3,(H,26,29)
InChIKeyDSFSDDYNLULSKQ-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.03
Rot. Bonds5

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

4-[(4-fluorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 5065782) has the molecular formula C24H21FN2O3S and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID5065782
Molecular FormulaC24H21FN2O3S
Molecular Weight436.51 g/mol
Exact Mass436.13
IUPAC Name4-[(4-fluorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2
InChIInChI=1S/C24H21FN2O3S/c1-15-3-9-21(30-2)19(11-15)26-24(29)17-6-10-22-20(12-17)27(23(28)14-31-22)13-16-4-7-18(25)8-5-16/h3-12H,13-14H2,1-2H3,(H,26,29)
InChIKeyDSFSDDYNLULSKQ-UHFFFAOYSA-N
XLogP5.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4160209
4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4165945
N-(3-methoxypropyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5233304
4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4201179
6-[2-(4-fluorophenyl)ethylamino]-N-(2-methoxy-5-methylphenyl)pyridine-3-carboxamide
CID 109158658
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92653977
N-(2-methoxy-5-methylphenyl)-1-[(4-methylphenyl)methyl]-6-oxopyridine-3-carboxamide
CID 8697109
4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 4073504
N-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023940
N-(2-methoxy-5-methylphenyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 46763715
1-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-6-oxopyridine-3-carboxamide
CID 8671106
N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4156781

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide (CID 5065782) is 4-[(4-fluorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide is COc1ccc(C)cc1NC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is DSFSDDYNLULSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3S/c1-15-3-9-21(30-2)19(11-15)26-24(29)17-6-10-22-20(12-17)27(23(28)14-31-22)13-16-4-7-18(25)8-5-16/h3-12H,13-14H2,1-2H3,(H,26,29).
What are the key properties of 4-[(4-fluorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[(4-fluorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 5065782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).