4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide

C24H21ClN2O2S — CID 4160206

IUPAC4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
SMILESCC(NC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CS2)c1ccccc1
InChIInChI=1S/C24H21ClN2O2S/c1-16(18-5-3-2-4-6-18)26-24(29)19-9-12-22-21(13-19)27(23(28)15-30-22)14-17-7-10-20(25)11-8-17/h2-13,16H,14-15H2,1H3,(H,26,29)
InChIKeyYHSKKFUGJDDIMU-UHFFFAOYSA-N
MW436.96 g/mol
LogP5.47
Rot. Bonds5

About 4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide

4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide (PubChem CID 4160206) has the molecular formula C24H21ClN2O2S and a molecular weight of 436.96 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
PubChem CID4160206
Molecular FormulaC24H21ClN2O2S
Molecular Weight436.96 g/mol
Exact Mass436.10
IUPAC Name4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
SMILESCC(NC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CS2)c1ccccc1
InChIInChI=1S/C24H21ClN2O2S/c1-16(18-5-3-2-4-6-18)26-24(29)19-9-12-22-21(13-19)27(23(28)15-30-22)14-17-7-10-20(25)11-8-17/h2-13,16H,14-15H2,1H3,(H,26,29)
InChIKeyYHSKKFUGJDDIMU-UHFFFAOYSA-N
XLogP5.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.96
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 142502397
1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 92667887
4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4160209
4-benzyl-N-(1-phenylethyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876233
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 55542327
4-benzyl-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4090601
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609042
4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 7413170
4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4095111
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9218396
4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide
CID 129162121
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 30997351

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide (CID 4160206) is 4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide is CC(NC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CS2)c1ccccc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide?
The InChIKey is YHSKKFUGJDDIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2S/c1-16(18-5-3-2-4-6-18)26-24(29)19-9-12-22-21(13-19)27(23(28)15-30-22)14-17-7-10-20(25)11-8-17/h2-13,16H,14-15H2,1H3,(H,26,29).
What are the key properties of 4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide?
4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide has a molecular weight of 436.96 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4160206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).