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

C27H24N6O3 — CID 44589016

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyano-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)ccc1C#N
InChIInChI=1S/C27H24N6O3/c1-17-14-19(8-9-20(17)16-28)25(35)31-27-30-22-15-21(10-11-23(22)33(27)13-12-24(29)34)32(2)26(36)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3,(H2,29,34)(H,30,31,35)
InChIKeyBEYXTEAJDUMVTG-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.62
Rot. Bonds7

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyano-3-methylbenzamide (PubChem CID 44589016) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyano-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyano-3-methylbenzamide
PubChem CID44589016
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyano-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)ccc1C#N
InChIInChI=1S/C27H24N6O3/c1-17-14-19(8-9-20(17)16-28)25(35)31-27-30-22-15-21(10-11-23(22)33(27)13-12-24(29)34)32(2)26(36)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3,(H2,29,34)(H,30,31,35)
InChIKeyBEYXTEAJDUMVTG-UHFFFAOYSA-N
XLogP3.62
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3-amino-3-oxopropyl)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide
CID 58742931
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-phenylethenyl]thiophene-2-carboxamide
CID 25190548
N-[1-(3-amino-3-hydroxypropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-6-cyanopyridine-3-carboxamide
CID 142860871
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(2-aminophenyl)ethenyl]thiophene-2-carboxamide
CID 25190558
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-piperazin-1-ylthiophene-2-carboxamide
CID 25190538
N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-phenylpropanoyl)amino]benzimidazol-2-yl]-4-bromobenzamide
CID 58742866
N-[1-(3-amino-3-oxopropyl)-5-(methylamino)benzimidazol-2-yl]-4-cyanobenzamide
CID 44588584
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide
CID 44588794
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]pyridine-4-carboxamide
CID 44588740
4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]benzamide
CID 44588918
3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide
CID 58742518
N-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide
CID 58742894

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyano-3-methylbenzamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyano-3-methylbenzamide (CID 44589016) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyano-3-methylbenzamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyano-3-methylbenzamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyano-3-methylbenzamide is Cc1cc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)ccc1C#N.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyano-3-methylbenzamide?
The InChIKey is BEYXTEAJDUMVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3/c1-17-14-19(8-9-20(17)16-28)25(35)31-27-30-22-15-21(10-11-23(22)33(27)13-12-24(29)34)32(2)26(36)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3,(H2,29,34)(H,30,31,35).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyano-3-methylbenzamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyano-3-methylbenzamide has a molecular weight of 480.53 g/mol, XLogP of 3.62, 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-cyano-3-methylbenzamide is sourced from PubChem (CID 44589016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).