About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide (PubChem CID 25190529) has the molecular formula C26H22N6O4S
and a molecular weight of 514.57 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide |
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| PubChem CID | 25190529 |
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| Molecular Formula | C26H22N6O4S |
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| Molecular Weight | 514.57 g/mol |
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| Exact Mass | 514.14 |
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| IUPAC Name | N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide |
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| SMILES | CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cocn3)s1)n2CCC(N)=O |
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| InChI | InChI=1S/C26H22N6O4S/c1-31(25(35)16-5-3-2-4-6-16)17-7-8-20-18(13-17)29-26(32(20)12-11-23(27)33)30-24(34)22-10-9-21(37-22)19-14-36-15-28-19/h2-10,13-15H,11-12H2,1H3,(H2,27,33)(H,29,30,34) |
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| InChIKey | FKSIZOYGWLPYOT-UHFFFAOYSA-N |
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| XLogP | 4.16 |
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| TPSA | 136.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.57 |
| LogP ≤ 5 | 4.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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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-(1,3-oxazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide (CID 25190529) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cocn3)s1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide?
The InChIKey is FKSIZOYGWLPYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4S/c1-31(25(35)16-5-3-2-4-6-16)17-7-8-20-18(13-17)29-26(32(20)12-11-23(27)33)30-24(34)22-10-9-21(37-22)19-14-36-15-28-19/h2-10,13-15H,11-12H2,1H3,(H2,27,33)(H,29,30,34).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1,3-oxazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 25190529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).