About N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide
N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906612) has the molecular formula C29H25FN6O3
and a molecular weight of 524.56 g/mol. Its IUPAC name is N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide.
Molecular Properties
| Compound Name | N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide |
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| PubChem CID | 156906612 |
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| Molecular Formula | C29H25FN6O3 |
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| Molecular Weight | 524.56 g/mol |
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| Exact Mass | 524.20 |
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| IUPAC Name | N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide |
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| SMILES | O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cn(Cc2ccccc2)cn1 |
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| InChI | InChI=1S/C29H25FN6O3/c30-24-10-4-8-21(14-24)11-13-32-28(37)27(23-9-5-12-31-15-23)36(29(38)25-18-39-20-34-25)26-17-35(19-33-26)16-22-6-2-1-3-7-22/h1-10,12,14-15,17-20,27H,11,13,16H2,(H,32,37) |
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| InChIKey | JTFZSOHLZFKYHF-UHFFFAOYSA-N |
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| XLogP | 4.20 |
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| TPSA | 106.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 524.56 |
| LogP ≤ 5 | 4.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide (CID 156906612) is N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide is O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cn(Cc2ccccc2)cn1.
What is the InChIKey of N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is JTFZSOHLZFKYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O3/c30-24-10-4-8-21(14-24)11-13-32-28(37)27(23-9-5-12-31-15-23)36(29(38)25-18-39-20-34-25)26-17-35(19-33-26)16-22-6-2-1-3-7-22/h1-10,12,14-15,17-20,27H,11,13,16H2,(H,32,37).
What are the key properties of N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide?
N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 524.56 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).