N-[5-[5-[diazenyl-(4-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]butanamide

C26H23N7OS — CID 123215528

About N-[5-[5-[diazenyl-(4-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]butanamide

N-[5-[5-[diazenyl-(4-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]butanamide (PubChem CID 123215528) has the molecular formula C26H23N7OS and a molecular weight of 481.59 g/mol. Its IUPAC name is N-[5-[5-[diazenyl-(4-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: N-[5-[5-[diazenyl-(4-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]butanamide
• PubChem CID: 123215528
• Molecular Formula: C26H23N7OS
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.17
• IUPAC Name: N-[5-[5-[diazenyl-(4-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]butanamide
• SMILES: [H]/N=N/C(c1cncc(-c2cncc(NC(=O)CCC)c2)c1)c1nc2c(-c3ccsc3)cccc2[nH]1
• InChI: InChI=1S/C26H23N7OS/c1-2-4-23(34)30-20-10-18(12-29-14-20)17-9-19(13-28-11-17)24(33-27)26-31-22-6-3-5-21(25(22)32-26)16-7-8-35-15-16/h3,5-15,24,27H,2,4H2,1H3,(H,30,34)(H,31,32)/b33-27+
• InChIKey: CPICRLSJQKHTSE-MUGXBBEHSA-N
• XLogP: 6.61
• TPSA: 119.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[diazenyl-(4-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]butanamide?

The IUPAC name of N-[5-[5-[diazenyl-(4-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]butanamide (CID 123215528) is N-[5-[5-[diazenyl-(4-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]butanamide.

What is the SMILES notation for N-[5-[5-[diazenyl-(4-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]butanamide?

The canonical SMILES for N-[5-[5-[diazenyl-(4-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]butanamide is [H]/N=N/C(c1cncc(-c2cncc(NC(=O)CCC)c2)c1)c1nc2c(-c3ccsc3)cccc2[nH]1.

What is the InChIKey of N-[5-[5-[diazenyl-(4-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]butanamide?

The InChIKey is CPICRLSJQKHTSE-MUGXBBEHSA-N. The full InChI is InChI=1S/C26H23N7OS/c1-2-4-23(34)30-20-10-18(12-29-14-20)17-9-19(13-28-11-17)24(33-27)26-31-22-6-3-5-21(25(22)32-26)16-7-8-35-15-16/h3,5-15,24,27H,2,4H2,1H3,(H,30,34)(H,31,32)/b33-27+.

What are the key properties of N-[5-[5-[diazenyl-(4-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]butanamide?

N-[5-[5-[diazenyl-(4-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]butanamide has a molecular weight of 481.59 g/mol, XLogP of 6.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[diazenyl-(4-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]butanamide is sourced from PubChem (CID 123215528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).