1-benzyl-N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-2-carboxamide

C27H28N6O2 — CID 24946437

IUPAC1-benzyl-N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-2-carboxamide
SMILESO=C(NCCC(=O)N1CCN(c2ccncc2)CC1)c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C27H28N6O2/c34-25(32-18-16-31(17-19-32)22-10-13-28-14-11-22)12-15-29-27(35)26-30-23-8-4-5-9-24(23)33(26)20-21-6-2-1-3-7-21/h1-11,13-14H,12,15-20H2,(H,29,35)
InChIKeyMHYUUICKMXQDMA-UHFFFAOYSA-N
MW468.56 g/mol
LogP2.95
Rot. Bonds7

About 1-benzyl-N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-2-carboxamide

1-benzyl-N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-2-carboxamide (PubChem CID 24946437) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-benzyl-N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-2-carboxamide
PubChem CID24946437
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name1-benzyl-N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-2-carboxamide
SMILESO=C(NCCC(=O)N1CCN(c2ccncc2)CC1)c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C27H28N6O2/c34-25(32-18-16-31(17-19-32)22-10-13-28-14-11-22)12-15-29-27(35)26-30-23-8-4-5-9-24(23)33(26)20-21-6-2-1-3-7-21/h1-11,13-14H,12,15-20H2,(H,29,35)
InChIKeyMHYUUICKMXQDMA-UHFFFAOYSA-N
XLogP2.95
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-2-carboxamide?
The IUPAC name of 1-benzyl-N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-2-carboxamide (CID 24946437) is 1-benzyl-N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-2-carboxamide?
The canonical SMILES for 1-benzyl-N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-2-carboxamide is O=C(NCCC(=O)N1CCN(c2ccncc2)CC1)c1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-2-carboxamide?
The InChIKey is MHYUUICKMXQDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c34-25(32-18-16-31(17-19-32)22-10-13-28-14-11-22)12-15-29-27(35)26-30-23-8-4-5-9-24(23)33(26)20-21-6-2-1-3-7-21/h1-11,13-14H,12,15-20H2,(H,29,35).
What are the key properties of 1-benzyl-N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-2-carboxamide?
1-benzyl-N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-2-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-2-carboxamide is sourced from PubChem (CID 24946437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).