1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide

C22H25N3O4S3 — CID 92723371

IUPAC1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
SMILESCSc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@@H](C)S4)CC2)c1
InChIInChI=1S/C22H25N3O4S3/c1-14-21(26)24-19-13-18(6-7-20(19)31-14)32(28,29)25-10-8-15(9-11-25)22(27)23-16-4-3-5-17(12-16)30-2/h3-7,12-15H,8-11H2,1-2H3,(H,23,27)(H,24,26)/t14-/m1/s1
InChIKeyWCNQALNXMZAJPF-CQSZACIVSA-N
MW491.66 g/mol
LogP3.88
Rot. Bonds5

About 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide

1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide (PubChem CID 92723371) has the molecular formula C22H25N3O4S3 and a molecular weight of 491.66 g/mol. Its IUPAC name is 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
PubChem CID92723371
Molecular FormulaC22H25N3O4S3
Molecular Weight491.66 g/mol
Exact Mass491.10
IUPAC Name1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
SMILESCSc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@@H](C)S4)CC2)c1
InChIInChI=1S/C22H25N3O4S3/c1-14-21(26)24-19-13-18(6-7-20(19)31-14)32(28,29)25-10-8-15(9-11-25)22(27)23-16-4-3-5-17(12-16)30-2/h3-7,12-15H,8-11H2,1-2H3,(H,23,27)(H,24,26)/t14-/m1/s1
InChIKeyWCNQALNXMZAJPF-CQSZACIVSA-N
XLogP3.88
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide with MolForge

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Related Compounds

N-(3-fluorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 20927381
1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide
CID 20927391
N-(3-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26086762
1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 92505398
N-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 92692642
N-(3-methylsulfanylphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106354
2-(azepane-1-carbonyl)-N-(3-methylsulfanylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53106041
6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one
CID 22550164
N-(3-ethylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068631
1-(1H-imidazol-5-ylsulfonyl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 20856442
2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 162521097
1-(2-methoxy-5-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 1242733

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide (CID 92723371) is 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide is CSc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@@H](C)S4)CC2)c1.
What is the InChIKey of 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide?
The InChIKey is WCNQALNXMZAJPF-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25N3O4S3/c1-14-21(26)24-19-13-18(6-7-20(19)31-14)32(28,29)25-10-8-15(9-11-25)22(27)23-16-4-3-5-17(12-16)30-2/h3-7,12-15H,8-11H2,1-2H3,(H,23,27)(H,24,26)/t14-/m1/s1.
What are the key properties of 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide?
1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide has a molecular weight of 491.66 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 92723371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).