About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide (PubChem CID 25190541) has the molecular formula C28H23FN6O3S
and a molecular weight of 542.60 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide |
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| PubChem CID | 25190541 |
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| Molecular Formula | C28H23FN6O3S |
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| Molecular Weight | 542.60 g/mol |
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| Exact Mass | 542.15 |
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| IUPAC Name | N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide |
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| SMILES | CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccnc(F)c3)s1)n2CCC(N)=O |
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| InChI | InChI=1S/C28H23FN6O3S/c1-34(27(38)17-5-3-2-4-6-17)19-7-8-21-20(16-19)32-28(35(21)14-12-25(30)36)33-26(37)23-10-9-22(39-23)18-11-13-31-24(29)15-18/h2-11,13,15-16H,12,14H2,1H3,(H2,30,36)(H,32,33,37) |
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| InChIKey | AFVDQRKAOQLYKF-UHFFFAOYSA-N |
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| XLogP | 4.70 |
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| TPSA | 123.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.60 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', '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-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide (CID 25190541) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccnc(F)c3)s1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide?
The InChIKey is AFVDQRKAOQLYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O3S/c1-34(27(38)17-5-3-2-4-6-17)19-7-8-21-20(16-19)32-28(35(21)14-12-25(30)36)33-26(37)23-10-9-22(39-23)18-11-13-31-24(29)15-18/h2-11,13,15-16H,12,14H2,1H3,(H2,30,36)(H,32,33,37).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide has a molecular weight of 542.60 g/mol, XLogP of 4.70, 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-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 25190541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).