(3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid

C16H18N2O4S — CID 119137272

IUPAC(3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CN2C(=O)CSc3ccccc32)C1
InChIInChI=1S/C16H18N2O4S/c19-14(17-7-3-4-11(8-17)16(21)22)9-18-12-5-1-2-6-13(12)23-10-15(18)20/h1-2,5-6,11H,3-4,7-10H2,(H,21,22)/t11-/m0/s1
InChIKeyMXGZBBFTMLWTED-NSHDSACASA-N
MW334.40 g/mol
LogP1.45
Rot. Bonds3

About (3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 119137272) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is (3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID119137272
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name(3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CN2C(=O)CSc3ccccc32)C1
InChIInChI=1S/C16H18N2O4S/c19-14(17-7-3-4-11(8-17)16(21)22)9-18-12-5-1-2-6-13(12)23-10-15(18)20/h1-2,5-6,11H,3-4,7-10H2,(H,21,22)/t11-/m0/s1
InChIKeyMXGZBBFTMLWTED-NSHDSACASA-N
XLogP1.45
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125134556
4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 95590167
4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride
CID 119395454
(3S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]piperidine-3-carboxylic acid
CID 99639011
4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 18157500
4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 119466724
4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 120814461
4-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one;hydrochloride
CID 119489469
4-[2-[4-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 29210196
(3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid
CID 119136464
4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
CID 17481239
3-[2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 45251428

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid (CID 119137272) is (3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)CN2C(=O)CSc3ccccc32)C1.
What is the InChIKey of (3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is MXGZBBFTMLWTED-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N2O4S/c19-14(17-7-3-4-11(8-17)16(21)22)9-18-12-5-1-2-6-13(12)23-10-15(18)20/h1-2,5-6,11H,3-4,7-10H2,(H,21,22)/t11-/m0/s1.
What are the key properties of (3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 334.40 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119137272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).