About 4-formyl-N-hydroxy-4-[5-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]-N-methylpiperidine-1-carboxamide
4-formyl-N-hydroxy-4-[5-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]-N-methylpiperidine-1-carboxamide (PubChem CID 89031770) has the molecular formula C27H31N3O6
and a molecular weight of 493.56 g/mol. Its IUPAC name is 4-formyl-N-hydroxy-4-[5-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]-N-methylpiperidine-1-carboxamide.
Molecular Properties
| Compound Name | 4-formyl-N-hydroxy-4-[5-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]-N-methylpiperidine-1-carboxamide |
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| PubChem CID | 89031770 |
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| Molecular Formula | C27H31N3O6 |
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| Molecular Weight | 493.56 g/mol |
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| Exact Mass | 493.22 |
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| IUPAC Name | 4-formyl-N-hydroxy-4-[5-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]-N-methylpiperidine-1-carboxamide |
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| SMILES | COc1ccc(-c2oc(C3(C=O)CCN(C(=O)N(C)O)CC3)nc2-c2ccc(OC(C)C)cc2)cc1 |
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| InChI | InChI=1S/C27H31N3O6/c1-18(2)35-22-11-5-19(6-12-22)23-24(20-7-9-21(34-4)10-8-20)36-25(28-23)27(17-31)13-15-30(16-14-27)26(32)29(3)33/h5-12,17-18,33H,13-16H2,1-4H3 |
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| InChIKey | PFFKUMPXXLNCIL-UHFFFAOYSA-N |
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| XLogP | 4.78 |
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| TPSA | 105.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 493.56 |
| LogP ≤ 5 | 4.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-formyl-N-hydroxy-4-[5-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]-N-methylpiperidine-1-carboxamide?
The IUPAC name of 4-formyl-N-hydroxy-4-[5-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]-N-methylpiperidine-1-carboxamide (CID 89031770) is 4-formyl-N-hydroxy-4-[5-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for 4-formyl-N-hydroxy-4-[5-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for 4-formyl-N-hydroxy-4-[5-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]-N-methylpiperidine-1-carboxamide is COc1ccc(-c2oc(C3(C=O)CCN(C(=O)N(C)O)CC3)nc2-c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of 4-formyl-N-hydroxy-4-[5-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]-N-methylpiperidine-1-carboxamide?
The InChIKey is PFFKUMPXXLNCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-18(2)35-22-11-5-19(6-12-22)23-24(20-7-9-21(34-4)10-8-20)36-25(28-23)27(17-31)13-15-30(16-14-27)26(32)29(3)33/h5-12,17-18,33H,13-16H2,1-4H3.
What are the key properties of 4-formyl-N-hydroxy-4-[5-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]-N-methylpiperidine-1-carboxamide?
4-formyl-N-hydroxy-4-[5-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]-N-methylpiperidine-1-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-N-hydroxy-4-[5-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 89031770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).