N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-cyanoethenyl]thiophene-2-carboxamide

C26H22N6O3S — CID 25190546

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-cyanoethenyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/C#N)s1)n2CCC(N)=O
InChIInChI=1S/C26H22N6O3S/c1-31(25(35)17-6-3-2-4-7-17)18-9-11-21-20(16-18)29-26(32(21)15-13-23(28)33)30-24(34)22-12-10-19(36-22)8-5-14-27/h2-12,16H,13,15H2,1H3,(H2,28,33)(H,29,30,34)/b8-5+
InChIKeyOAECTEGCLUMMAV-VMPITWQZSA-N
MW498.57 g/mol
LogP4.04
Rot. Bonds8

About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-cyanoethenyl]thiophene-2-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-cyanoethenyl]thiophene-2-carboxamide (PubChem CID 25190546) has the molecular formula C26H22N6O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-cyanoethenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-cyanoethenyl]thiophene-2-carboxamide
PubChem CID25190546
Molecular FormulaC26H22N6O3S
Molecular Weight498.57 g/mol
Exact Mass498.15
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-cyanoethenyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/C#N)s1)n2CCC(N)=O
InChIInChI=1S/C26H22N6O3S/c1-31(25(35)17-6-3-2-4-7-17)18-9-11-21-20(16-18)29-26(32(21)15-13-23(28)33)30-24(34)22-12-10-19(36-22)8-5-14-27/h2-12,16H,13,15H2,1H3,(H2,28,33)(H,29,30,34)/b8-5+
InChIKeyOAECTEGCLUMMAV-VMPITWQZSA-N
XLogP4.04
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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]-5-[(E)-2-cyanoethenyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-cyanoethenyl]thiophene-2-carboxamide (CID 25190546) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-cyanoethenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-cyanoethenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-cyanoethenyl]thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/C#N)s1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-cyanoethenyl]thiophene-2-carboxamide?
The InChIKey is OAECTEGCLUMMAV-VMPITWQZSA-N. The full InChI is InChI=1S/C26H22N6O3S/c1-31(25(35)17-6-3-2-4-7-17)18-9-11-21-20(16-18)29-26(32(21)15-13-23(28)33)30-24(34)22-12-10-19(36-22)8-5-14-27/h2-12,16H,13,15H2,1H3,(H2,28,33)(H,29,30,34)/b8-5+.
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-cyanoethenyl]thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-cyanoethenyl]thiophene-2-carboxamide has a molecular weight of 498.57 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-5-[(E)-2-cyanoethenyl]thiophene-2-carboxamide is sourced from PubChem (CID 25190546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).