N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide

C₂₂H₂₄N₄O₅S₂ — CID 53106163

About N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide

N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 53106163) has the molecular formula C₂₂H₂₄N₄O₅S₂ and a molecular weight of 488.59 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
• PubChem CID: 53106163
• Molecular Formula: C₂₂H₂₄N₄O₅S₂
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.12
• IUPAC Name: N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
• SMILES: CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)cc1
• InChI: InChI=1S/C22H24N4O5S2/c1-14(27)23-16-3-5-17(6-4-16)24-21(28)15-9-11-26(12-10-15)33(30,31)18-7-8-19-20(13-18)32-22(29)25(19)2/h3-8,13,15H,9-12H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: XJOGBDLVRPUHMZ-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 117.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide?

The IUPAC name of N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide (CID 53106163) is N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide.

What is the SMILES notation for N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide?

The canonical SMILES for N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide is CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)cc1.

What is the InChIKey of N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide?

The InChIKey is XJOGBDLVRPUHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S2/c1-14(27)23-16-3-5-17(6-4-16)24-21(28)15-9-11-26(12-10-15)33(30,31)18-7-8-19-20(13-18)32-22(29)25(19)2/h3-8,13,15H,9-12H2,1-2H3,(H,23,27)(H,24,28).

What are the key properties of N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide?

N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 53106163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53106163 — identifiers, structure, computed properties (public domain)

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