About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-1-cyanoprop-1-en-2-yl]thiophene-2-carboxamide
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-1-cyanoprop-1-en-2-yl]thiophene-2-carboxamide (PubChem CID 25190567) has the molecular formula C27H24N6O3S
and a molecular weight of 512.60 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-1-cyanoprop-1-en-2-yl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-1-cyanoprop-1-en-2-yl]thiophene-2-carboxamide |
|---|
| PubChem CID | 25190567 |
|---|
| Molecular Formula | C27H24N6O3S |
|---|
| Molecular Weight | 512.60 g/mol |
|---|
| Exact Mass | 512.16 |
|---|
| IUPAC Name | N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-1-cyanoprop-1-en-2-yl]thiophene-2-carboxamide |
|---|
| SMILES | C/C(=C\C#N)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1 |
|---|
| InChI | InChI=1S/C27H24N6O3S/c1-17(12-14-28)22-10-11-23(37-22)25(35)31-27-30-20-16-19(8-9-21(20)33(27)15-13-24(29)34)32(2)26(36)18-6-4-3-5-7-18/h3-12,16H,13,15H2,1-2H3,(H2,29,34)(H,30,31,35)/b17-12+ |
|---|
| InChIKey | CVIBKQQGYYKXTR-SFQUDFHCSA-N |
|---|
| XLogP | 4.43 |
|---|
| TPSA | 134.11 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 512.60 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
|---|
Analyze N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-1-cyanoprop-1-en-2-yl]thiophene-2-carboxamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-1-cyanoprop-1-en-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-1-cyanoprop-1-en-2-yl]thiophene-2-carboxamide (CID 25190567) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-1-cyanoprop-1-en-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-1-cyanoprop-1-en-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-1-cyanoprop-1-en-2-yl]thiophene-2-carboxamide is C/C(=C\C#N)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-1-cyanoprop-1-en-2-yl]thiophene-2-carboxamide?
The InChIKey is CVIBKQQGYYKXTR-SFQUDFHCSA-N. The full InChI is InChI=1S/C27H24N6O3S/c1-17(12-14-28)22-10-11-23(37-22)25(35)31-27-30-20-16-19(8-9-21(20)33(27)15-13-24(29)34)32(2)26(36)18-6-4-3-5-7-18/h3-12,16H,13,15H2,1-2H3,(H2,29,34)(H,30,31,35)/b17-12+.
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-1-cyanoprop-1-en-2-yl]thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-1-cyanoprop-1-en-2-yl]thiophene-2-carboxamide has a molecular weight of 512.60 g/mol, XLogP of 4.43, 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)-1-cyanoprop-1-en-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 25190567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).