N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]-2-[6-(piperidin-4-ylmethylsulfonylamino)-3-pyridinyl]acetamide

C23H27N7O5S — CID 177349164

About N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]-2-[6-(piperidin-4-ylmethylsulfonylamino)-3-pyridinyl]acetamide

N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]-2-[6-(piperidin-4-ylmethylsulfonylamino)-3-pyridinyl]acetamide (PubChem CID 177349164) has the molecular formula C23H27N7O5S and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]-2-[6-(piperidin-4-ylmethylsulfonylamino)-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]-2-[6-(piperidin-4-ylmethylsulfonylamino)-3-pyridinyl]acetamide
• PubChem CID: 177349164
• Molecular Formula: C23H27N7O5S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.18
• IUPAC Name: N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]-2-[6-(piperidin-4-ylmethylsulfonylamino)-3-pyridinyl]acetamide
• SMILES: O=C(Cc1ccc(NS(=O)(=O)CC2CCNCC2)nc1)NCc1ccc(-c2cnc([N+](=O)[O-])[nH]2)cc1
• InChI: InChI=1S/C23H27N7O5S/c31-22(26-12-16-1-4-19(5-2-16)20-14-27-23(28-20)30(32)33)11-18-3-6-21(25-13-18)29-36(34,35)15-17-7-9-24-10-8-17/h1-6,13-14,17,24H,7-12,15H2,(H,25,29)(H,26,31)(H,27,28)
• InChIKey: FAZMLKPMUVWQLO-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 172.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]-2-[6-(piperidin-4-ylmethylsulfonylamino)-3-pyridinyl]acetamide?

The IUPAC name of N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]-2-[6-(piperidin-4-ylmethylsulfonylamino)-3-pyridinyl]acetamide (CID 177349164) is N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]-2-[6-(piperidin-4-ylmethylsulfonylamino)-3-pyridinyl]acetamide.

What is the SMILES notation for N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]-2-[6-(piperidin-4-ylmethylsulfonylamino)-3-pyridinyl]acetamide?

The canonical SMILES for N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]-2-[6-(piperidin-4-ylmethylsulfonylamino)-3-pyridinyl]acetamide is O=C(Cc1ccc(NS(=O)(=O)CC2CCNCC2)nc1)NCc1ccc(-c2cnc([N+](=O)[O-])[nH]2)cc1.

What is the InChIKey of N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]-2-[6-(piperidin-4-ylmethylsulfonylamino)-3-pyridinyl]acetamide?

The InChIKey is FAZMLKPMUVWQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O5S/c31-22(26-12-16-1-4-19(5-2-16)20-14-27-23(28-20)30(32)33)11-18-3-6-21(25-13-18)29-36(34,35)15-17-7-9-24-10-8-17/h1-6,13-14,17,24H,7-12,15H2,(H,25,29)(H,26,31)(H,27,28).

What are the key properties of N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]-2-[6-(piperidin-4-ylmethylsulfonylamino)-3-pyridinyl]acetamide?

N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]-2-[6-(piperidin-4-ylmethylsulfonylamino)-3-pyridinyl]acetamide has a molecular weight of 513.58 g/mol, XLogP of 1.98, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]-2-[6-(piperidin-4-ylmethylsulfonylamino)-3-pyridinyl]acetamide is sourced from PubChem (CID 177349164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).