3-[(3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid

C16H18N2O4S — CID 120549167

IUPAC3-[(3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C1CSc2ccc(NC(=O)C3CCCC(C(=O)O)C3)cc2N1
InChIInChI=1S/C16H18N2O4S/c19-14-8-23-13-5-4-11(7-12(13)18-14)17-15(20)9-2-1-3-10(6-9)16(21)22/h4-5,7,9-10H,1-3,6,8H2,(H,17,20)(H,18,19)(H,21,22)
InChIKeyICDHTWOIFDIBAI-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.56
Rot. Bonds3

About 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid

3-[(3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120549167) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120549167
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name3-[(3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C1CSc2ccc(NC(=O)C3CCCC(C(=O)O)C3)cc2N1
InChIInChI=1S/C16H18N2O4S/c19-14-8-23-13-5-4-11(7-12(13)18-14)17-15(20)9-2-1-3-10(6-9)16(21)22/h4-5,7,9-10H,1-3,6,8H2,(H,17,20)(H,18,19)(H,21,22)
InChIKeyICDHTWOIFDIBAI-UHFFFAOYSA-N
XLogP2.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

3-amino-N-(3-oxo-4H-1,4-benzothiazin-6-yl)cyclopentane-1-carboxamide
CID 66008736
(3S)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)piperidine-3-carboxamide
CID 81124708
(3R)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)piperidine-3-carboxamide
CID 81124785
N-(3-oxo-4H-1,4-benzothiazin-6-yl)pyrrolidine-3-carboxamide
CID 63006250
6-oxo-N-(3-oxo-4H-1,4-benzothiazin-6-yl)piperidine-3-carboxamide
CID 112728654
(2R)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)piperidine-2-carboxamide
CID 103808228
4-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)pyrrolidine-3-carboxamide
CID 63716289
1-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-phenylurea
CID 31772262
2-(cyclopentylamino)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 60850681
cis-(1R,3S)-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120677689
2,2-difluoro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 113219045
3-cyclohexyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 31720740

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 120549167) is 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid is O=C1CSc2ccc(NC(=O)C3CCCC(C(=O)O)C3)cc2N1.
What is the InChIKey of 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ICDHTWOIFDIBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c19-14-8-23-13-5-4-11(7-12(13)18-14)17-15(20)9-2-1-3-10(6-9)16(21)22/h4-5,7,9-10H,1-3,6,8H2,(H,17,20)(H,18,19)(H,21,22).
What are the key properties of 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid?
3-[(3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 334.40 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120549167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).