N-methyl-2-[3-methyl-2-oxo-4-(4-piperidin-4-ylpiperazin-1-yl)benzimidazol-1-yl]-5-oxopentanamide

C23H34N6O3 — CID 170092912

IUPACN-methyl-2-[3-methyl-2-oxo-4-(4-piperidin-4-ylpiperazin-1-yl)benzimidazol-1-yl]-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)n1c(=O)n(C)c2c(N3CCN(C4CCNCC4)CC3)cccc21
InChIInChI=1S/C23H34N6O3/c1-24-22(31)20(7-4-16-30)29-19-6-3-5-18(21(19)26(2)23(29)32)28-14-12-27(13-15-28)17-8-10-25-11-9-17/h3,5-6,16-17,20,25H,4,7-15H2,1-2H3,(H,24,31)
InChIKeyXHVRMJRRRYGDJR-UHFFFAOYSA-N
MW442.56 g/mol
LogP0.48
Rot. Bonds7

About N-methyl-2-[3-methyl-2-oxo-4-(4-piperidin-4-ylpiperazin-1-yl)benzimidazol-1-yl]-5-oxopentanamide

N-methyl-2-[3-methyl-2-oxo-4-(4-piperidin-4-ylpiperazin-1-yl)benzimidazol-1-yl]-5-oxopentanamide (PubChem CID 170092912) has the molecular formula C23H34N6O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-methyl-2-[3-methyl-2-oxo-4-(4-piperidin-4-ylpiperazin-1-yl)benzimidazol-1-yl]-5-oxopentanamide.

Molecular Properties

Compound NameN-methyl-2-[3-methyl-2-oxo-4-(4-piperidin-4-ylpiperazin-1-yl)benzimidazol-1-yl]-5-oxopentanamide
PubChem CID170092912
Molecular FormulaC23H34N6O3
Molecular Weight442.56 g/mol
Exact Mass442.27
IUPAC NameN-methyl-2-[3-methyl-2-oxo-4-(4-piperidin-4-ylpiperazin-1-yl)benzimidazol-1-yl]-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)n1c(=O)n(C)c2c(N3CCN(C4CCNCC4)CC3)cccc21
InChIInChI=1S/C23H34N6O3/c1-24-22(31)20(7-4-16-30)29-19-6-3-5-18(21(19)26(2)23(29)32)28-14-12-27(13-15-28)17-8-10-25-11-9-17/h3,5-6,16-17,20,25H,4,7-15H2,1-2H3,(H,24,31)
InChIKeyXHVRMJRRRYGDJR-UHFFFAOYSA-N
XLogP0.48
TPSA91.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-methyl-2-oxo-4-(4-piperidin-4-ylpiperazin-1-yl)benzimidazol-1-yl]-5-oxopentanamide?
The IUPAC name of N-methyl-2-[3-methyl-2-oxo-4-(4-piperidin-4-ylpiperazin-1-yl)benzimidazol-1-yl]-5-oxopentanamide (CID 170092912) is N-methyl-2-[3-methyl-2-oxo-4-(4-piperidin-4-ylpiperazin-1-yl)benzimidazol-1-yl]-5-oxopentanamide.
What is the SMILES notation for N-methyl-2-[3-methyl-2-oxo-4-(4-piperidin-4-ylpiperazin-1-yl)benzimidazol-1-yl]-5-oxopentanamide?
The canonical SMILES for N-methyl-2-[3-methyl-2-oxo-4-(4-piperidin-4-ylpiperazin-1-yl)benzimidazol-1-yl]-5-oxopentanamide is CNC(=O)C(CCC=O)n1c(=O)n(C)c2c(N3CCN(C4CCNCC4)CC3)cccc21.
What is the InChIKey of N-methyl-2-[3-methyl-2-oxo-4-(4-piperidin-4-ylpiperazin-1-yl)benzimidazol-1-yl]-5-oxopentanamide?
The InChIKey is XHVRMJRRRYGDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O3/c1-24-22(31)20(7-4-16-30)29-19-6-3-5-18(21(19)26(2)23(29)32)28-14-12-27(13-15-28)17-8-10-25-11-9-17/h3,5-6,16-17,20,25H,4,7-15H2,1-2H3,(H,24,31).
What are the key properties of N-methyl-2-[3-methyl-2-oxo-4-(4-piperidin-4-ylpiperazin-1-yl)benzimidazol-1-yl]-5-oxopentanamide?
N-methyl-2-[3-methyl-2-oxo-4-(4-piperidin-4-ylpiperazin-1-yl)benzimidazol-1-yl]-5-oxopentanamide has a molecular weight of 442.56 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-methyl-2-oxo-4-(4-piperidin-4-ylpiperazin-1-yl)benzimidazol-1-yl]-5-oxopentanamide is sourced from PubChem (CID 170092912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).