3-(2,4-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide

C19H20N2O3S — CID 39641384

IUPAC3-(2,4-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
SMILESCc1ccc(OCCC(=O)Nc2ccc3c(c2)NC(=O)CS3)c(C)c1
InChIInChI=1S/C19H20N2O3S/c1-12-3-5-16(13(2)9-12)24-8-7-18(22)20-14-4-6-17-15(10-14)21-19(23)11-25-17/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyPMZCKASEYPCCAT-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.76
Rot. Bonds5

About 3-(2,4-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide

3-(2,4-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide (PubChem CID 39641384) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-(2,4-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide.

Molecular Properties

Compound Name3-(2,4-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
PubChem CID39641384
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name3-(2,4-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
SMILESCc1ccc(OCCC(=O)Nc2ccc3c(c2)NC(=O)CS3)c(C)c1
InChIInChI=1S/C19H20N2O3S/c1-12-3-5-16(13(2)9-12)24-8-7-18(22)20-14-4-6-17-15(10-14)21-19(23)11-25-17/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyPMZCKASEYPCCAT-UHFFFAOYSA-N
XLogP3.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 35875238
3-(3,5-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 134048745
3-hydroxy-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 115138762
3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 43699746
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-phenoxybutanamide
CID 31721130
3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 35875429
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-phenylpropanamide
CID 37015148
2-(cyclopentylamino)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 60850681
3-cyclohexyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 31720740
3,5-dimethyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide
CID 37015182
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-thiophen-3-ylpropanamide
CID 37015324
4-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide
CID 35875716

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide?
The IUPAC name of 3-(2,4-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide (CID 39641384) is 3-(2,4-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide.
What is the SMILES notation for 3-(2,4-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide?
The canonical SMILES for 3-(2,4-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide is Cc1ccc(OCCC(=O)Nc2ccc3c(c2)NC(=O)CS3)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide?
The InChIKey is PMZCKASEYPCCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-12-3-5-16(13(2)9-12)24-8-7-18(22)20-14-4-6-17-15(10-14)21-19(23)11-25-17/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 3-(2,4-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide?
3-(2,4-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide has a molecular weight of 356.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide is sourced from PubChem (CID 39641384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).