2-[6-(4-methylpiperidine-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetic acid

C17H20N2O4S — CID 53212120

IUPAC2-[6-(4-methylpiperidine-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetic acid
SMILESCC1CCN(C(=O)c2ccc3c(c2)N(CC(=O)O)C(=O)CS3)CC1
InChIInChI=1S/C17H20N2O4S/c1-11-4-6-18(7-5-11)17(23)12-2-3-14-13(8-12)19(9-16(21)22)15(20)10-24-14/h2-3,8,11H,4-7,9-10H2,1H3,(H,21,22)
InChIKeyXYGGDNKOBHTAQA-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.08
Rot. Bonds3

About 2-[6-(4-methylpiperidine-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetic acid

2-[6-(4-methylpiperidine-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetic acid (PubChem CID 53212120) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[6-(4-methylpiperidine-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-methylpiperidine-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetic acid
PubChem CID53212120
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name2-[6-(4-methylpiperidine-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetic acid
SMILESCC1CCN(C(=O)c2ccc3c(c2)N(CC(=O)O)C(=O)CS3)CC1
InChIInChI=1S/C17H20N2O4S/c1-11-4-6-18(7-5-11)17(23)12-2-3-14-13(8-12)19(9-16(21)22)15(20)10-24-14/h2-3,8,11H,4-7,9-10H2,1H3,(H,21,22)
InChIKeyXYGGDNKOBHTAQA-UHFFFAOYSA-N
XLogP2.08
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777140
N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777225
N-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777142
N-(3,5-dimethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777240
N-(2,5-dimethylphenyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777229
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777363
N-(3-methoxypropyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777246
2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 50777147
N-(2,3-dimethylphenyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777360
N-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777337
4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012835
N-(3-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777390

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methylpiperidine-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetic acid?
The IUPAC name of 2-[6-(4-methylpiperidine-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetic acid (CID 53212120) is 2-[6-(4-methylpiperidine-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-methylpiperidine-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetic acid?
The canonical SMILES for 2-[6-(4-methylpiperidine-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetic acid is CC1CCN(C(=O)c2ccc3c(c2)N(CC(=O)O)C(=O)CS3)CC1.
What is the InChIKey of 2-[6-(4-methylpiperidine-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetic acid?
The InChIKey is XYGGDNKOBHTAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-11-4-6-18(7-5-11)17(23)12-2-3-14-13(8-12)19(9-16(21)22)15(20)10-24-14/h2-3,8,11H,4-7,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[6-(4-methylpiperidine-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetic acid?
2-[6-(4-methylpiperidine-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetic acid has a molecular weight of 348.42 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methylpiperidine-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetic acid is sourced from PubChem (CID 53212120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).