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

C24H29N3O4S2 — CID 92505398

IUPAC1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
SMILESCc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@@H](C)S4)CC2)cc1
InChIInChI=1S/C24H29N3O4S2/c1-16-3-5-18(6-4-16)9-12-25-24(29)19-10-13-27(14-11-19)33(30,31)20-7-8-22-21(15-20)26-23(28)17(2)32-22/h3-8,15,17,19H,9-14H2,1-2H3,(H,25,29)(H,26,28)/t17-/m1/s1
InChIKeyAMMMMNLBSKHZDE-QGZVFWFLSA-N
MW487.65 g/mol
LogP3.19
Rot. Bonds6

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

1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 92505398) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
PubChem CID92505398
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC Name1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
SMILESCc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@@H](C)S4)CC2)cc1
InChIInChI=1S/C24H29N3O4S2/c1-16-3-5-18(6-4-16)9-12-25-24(29)19-10-13-27(14-11-19)33(30,31)20-7-8-22-21(15-20)26-23(28)17(2)32-22/h3-8,15,17,19H,9-14H2,1-2H3,(H,25,29)(H,26,28)/t17-/m1/s1
InChIKeyAMMMMNLBSKHZDE-QGZVFWFLSA-N
XLogP3.19
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 92692642
1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide
CID 20927391
1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 20926958
N-(3-fluorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 20927381
1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 92723371
1-(4-methylphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 26594170
6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one
CID 22550164
1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 95068695
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide
CID 41412986
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133197596
1-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 8795286
N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 30125962

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide (CID 92505398) is 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide is Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@@H](C)S4)CC2)cc1.
What is the InChIKey of 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is AMMMMNLBSKHZDE-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-16-3-5-18(6-4-16)9-12-25-24(29)19-10-13-27(14-11-19)33(30,31)20-7-8-22-21(15-20)26-23(28)17(2)32-22/h3-8,15,17,19H,9-14H2,1-2H3,(H,25,29)(H,26,28)/t17-/m1/s1.
What are the key properties of 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide?
1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 487.65 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 92505398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).