1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid

C16H18N2O4S — CID 125145617

IUPAC1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid
SMILESC[C@@H]1Sc2ccc(C(=O)N3CCC(C(=O)O)CC3)cc2NC1=O
InChIInChI=1S/C16H18N2O4S/c1-9-14(19)17-12-8-11(2-3-13(12)23-9)15(20)18-6-4-10(5-7-18)16(21)22/h2-3,8-10H,4-7H2,1H3,(H,17,19)(H,21,22)/t9-/m0/s1
InChIKeyCCSSRPFICFCSOB-VIFPVBQESA-N
MW334.40 g/mol
LogP2.06
Rot. Bonds2

About 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid

1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid (PubChem CID 125145617) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid
PubChem CID125145617
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid
SMILESC[C@@H]1Sc2ccc(C(=O)N3CCC(C(=O)O)CC3)cc2NC1=O
InChIInChI=1S/C16H18N2O4S/c1-9-14(19)17-12-8-11(2-3-13(12)23-9)15(20)18-6-4-10(5-7-18)16(21)22/h2-3,8-10H,4-7H2,1H3,(H,17,19)(H,21,22)/t9-/m0/s1
InChIKeyCCSSRPFICFCSOB-VIFPVBQESA-N
XLogP2.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 7779318
6-[4-(azepan-1-ylsulfonyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 16602212
6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119484319
phenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate
CID 51122964
2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride
CID 120997087
6-[2-(aminomethyl)piperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119467122
(2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 41041449
ethyl (3R)-1-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
CID 26710297
ethyl 1-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxylate
CID 42909338
6-(4-methylpiperidine-1-carbonyl)-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one
CID 5122142
(2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 124690618
(2R)-2-methyl-6-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 26865911

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid (CID 125145617) is 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid is C[C@@H]1Sc2ccc(C(=O)N3CCC(C(=O)O)CC3)cc2NC1=O.
What is the InChIKey of 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is CCSSRPFICFCSOB-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-9-14(19)17-12-8-11(2-3-13(12)23-9)15(20)18-6-4-10(5-7-18)16(21)22/h2-3,8-10H,4-7H2,1H3,(H,17,19)(H,21,22)/t9-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid?
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 334.40 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 125145617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).