N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide

C26H22N6O3 — CID 25110758

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIInChI=1S/C26H22N6O3/c1-31(25(35)19-5-3-2-4-6-19)20-11-12-22-21(15-20)29-26(32(22)14-13-23(28)33)30-24(34)18-9-7-17(16-27)8-10-18/h2-12,15H,13-14H2,1H3,(H2,28,33)(H,29,30,34)
InChIKeyUPBLLWLBMPEKKB-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.31
Rot. Bonds7

About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide (PubChem CID 25110758) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide
PubChem CID25110758
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIInChI=1S/C26H22N6O3/c1-31(25(35)19-5-3-2-4-6-19)20-11-12-22-21(15-20)29-26(32(22)14-13-23(28)33)30-24(34)18-9-7-17(16-27)8-10-18/h2-12,15H,13-14H2,1H3,(H2,28,33)(H,29,30,34)
InChIKeyUPBLLWLBMPEKKB-UHFFFAOYSA-N
XLogP3.31
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide (CID 25110758) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide?
The InChIKey is UPBLLWLBMPEKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/c1-31(25(35)19-5-3-2-4-6-19)20-11-12-22-21(15-20)29-26(32(22)14-13-23(28)33)30-24(34)18-9-7-17(16-27)8-10-18/h2-12,15H,13-14H2,1H3,(H2,28,33)(H,29,30,34).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide has a molecular weight of 466.50 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide is sourced from PubChem (CID 25110758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).