N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide

C25H29N7O — CID 165417322

IUPACN-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide
SMILESCN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5ccn(C)n5)[nH]c4c3)cc2)CC1
InChIInChI=1S/C25H29N7O/c1-30-13-15-32(16-14-30)12-9-18-3-6-20(7-4-18)26-25(33)19-5-8-21-23(17-19)28-24(27-21)22-10-11-31(2)29-22/h3-8,10-11,17H,9,12-16H2,1-2H3,(H,26,33)(H,27,28)
InChIKeyOAKUATKHVVLLEW-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.01
Rot. Bonds6

About N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide

N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 165417322) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide
PubChem CID165417322
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC NameN-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide
SMILESCN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5ccn(C)n5)[nH]c4c3)cc2)CC1
InChIInChI=1S/C25H29N7O/c1-30-13-15-32(16-14-30)12-9-18-3-6-20(7-4-18)26-25(33)19-5-8-21-23(17-19)28-24(27-21)22-10-11-31(2)29-22/h3-8,10-11,17H,9,12-16H2,1-2H3,(H,26,33)(H,27,28)
InChIKeyOAKUATKHVVLLEW-UHFFFAOYSA-N
XLogP3.01
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide (CID 165417322) is N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide is CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5ccn(C)n5)[nH]c4c3)cc2)CC1.
What is the InChIKey of N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide?
The InChIKey is OAKUATKHVVLLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-30-13-15-32(16-14-30)12-9-18-3-6-20(7-4-18)26-25(33)19-5-8-21-23(17-19)28-24(27-21)22-10-11-31(2)29-22/h3-8,10-11,17H,9,12-16H2,1-2H3,(H,26,33)(H,27,28).
What are the key properties of N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide?
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 443.56 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 165417322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).