4-[1-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1λ4,4-benzothiazin-4-yl]benzoic acid

C21H22N2O4S — CID 154994986

IUPAC4-[1-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1λ4,4-benzothiazin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCS(=O)c3cc(C(=O)N4CCCCC4)ccc32)cc1
InChIInChI=1S/C21H22N2O4S/c24-20(22-10-2-1-3-11-22)16-6-9-18-19(14-16)28(27)13-12-23(18)17-7-4-15(5-8-17)21(25)26/h4-9,14H,1-3,10-13H2,(H,25,26)
InChIKeyGCDCWNDAVIFCQM-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.27
Rot. Bonds3

About 4-[1-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1λ4,4-benzothiazin-4-yl]benzoic acid

4-[1-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1λ4,4-benzothiazin-4-yl]benzoic acid (PubChem CID 154994986) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-[1-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1λ4,4-benzothiazin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1λ4,4-benzothiazin-4-yl]benzoic acid
PubChem CID154994986
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name4-[1-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1λ4,4-benzothiazin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCS(=O)c3cc(C(=O)N4CCCCC4)ccc32)cc1
InChIInChI=1S/C21H22N2O4S/c24-20(22-10-2-1-3-11-22)16-6-9-18-19(14-16)28(27)13-12-23(18)17-7-4-15(5-8-17)21(25)26/h4-9,14H,1-3,10-13H2,(H,25,26)
InChIKeyGCDCWNDAVIFCQM-UHFFFAOYSA-N
XLogP3.27
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1λ4,4-benzothiazin-4-yl]benzoic acid?
The IUPAC name of 4-[1-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1λ4,4-benzothiazin-4-yl]benzoic acid (CID 154994986) is 4-[1-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1λ4,4-benzothiazin-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1λ4,4-benzothiazin-4-yl]benzoic acid?
The canonical SMILES for 4-[1-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1λ4,4-benzothiazin-4-yl]benzoic acid is O=C(O)c1ccc(N2CCS(=O)c3cc(C(=O)N4CCCCC4)ccc32)cc1.
What is the InChIKey of 4-[1-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1λ4,4-benzothiazin-4-yl]benzoic acid?
The InChIKey is GCDCWNDAVIFCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c24-20(22-10-2-1-3-11-22)16-6-9-18-19(14-16)28(27)13-12-23(18)17-7-4-15(5-8-17)21(25)26/h4-9,14H,1-3,10-13H2,(H,25,26).
What are the key properties of 4-[1-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1λ4,4-benzothiazin-4-yl]benzoic acid?
4-[1-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1λ4,4-benzothiazin-4-yl]benzoic acid has a molecular weight of 398.48 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1λ4,4-benzothiazin-4-yl]benzoic acid is sourced from PubChem (CID 154994986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).