5-N-[6-(4-pentylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide

C21H28N8O2 — CID 66623398

IUPAC5-N-[6-(4-pentylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide
SMILESCCCCCN1CCN(c2ccc3nc(NC(=O)c4[nH]cnc4C(N)=O)[nH]c3c2)CC1
InChIInChI=1S/C21H28N8O2/c1-2-3-4-7-28-8-10-29(11-9-28)14-5-6-15-16(12-14)26-21(25-15)27-20(31)18-17(19(22)30)23-13-24-18/h5-6,12-13H,2-4,7-11H2,1H3,(H2,22,30)(H,23,24)(H2,25,26,27,31)
InChIKeyJNSTUCALXZSZJD-UHFFFAOYSA-N
MW424.51 g/mol
LogP1.95
Rot. Bonds8

About 5-N-[6-(4-pentylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide

5-N-[6-(4-pentylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide (PubChem CID 66623398) has the molecular formula C21H28N8O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 5-N-[6-(4-pentylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[6-(4-pentylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide
PubChem CID66623398
Molecular FormulaC21H28N8O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC Name5-N-[6-(4-pentylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide
SMILESCCCCCN1CCN(c2ccc3nc(NC(=O)c4[nH]cnc4C(N)=O)[nH]c3c2)CC1
InChIInChI=1S/C21H28N8O2/c1-2-3-4-7-28-8-10-29(11-9-28)14-5-6-15-16(12-14)26-21(25-15)27-20(31)18-17(19(22)30)23-13-24-18/h5-6,12-13H,2-4,7-11H2,1H3,(H2,22,30)(H,23,24)(H2,25,26,27,31)
InChIKeyJNSTUCALXZSZJD-UHFFFAOYSA-N
XLogP1.95
TPSA136.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-N-[6-(4-pentylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-N-[6-(4-pentylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 5-N-[6-(4-pentylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide (CID 66623398) is 5-N-[6-(4-pentylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 5-N-[6-(4-pentylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 5-N-[6-(4-pentylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide is CCCCCN1CCN(c2ccc3nc(NC(=O)c4[nH]cnc4C(N)=O)[nH]c3c2)CC1.
What is the InChIKey of 5-N-[6-(4-pentylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide?
The InChIKey is JNSTUCALXZSZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O2/c1-2-3-4-7-28-8-10-29(11-9-28)14-5-6-15-16(12-14)26-21(25-15)27-20(31)18-17(19(22)30)23-13-24-18/h5-6,12-13H,2-4,7-11H2,1H3,(H2,22,30)(H,23,24)(H2,25,26,27,31).
What are the key properties of 5-N-[6-(4-pentylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide?
5-N-[6-(4-pentylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 424.51 g/mol, XLogP of 1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[6-(4-pentylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 66623398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).