About N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide (PubChem CID 146317609) has the molecular formula C24H28FN5O3
and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide.
Molecular Properties
| Compound Name | N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide |
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| PubChem CID | 146317609 |
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| Molecular Formula | C24H28FN5O3 |
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| Molecular Weight | 453.52 g/mol |
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| Exact Mass | 453.22 |
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| IUPAC Name | N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide |
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| SMILES | CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ncco2)c2ncc(-c3ccc(F)cc3)[nH]2)C1 |
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| InChI | InChI=1S/C24H28FN5O3/c1-30-14-17(15-30)23(32)29-19(5-3-2-4-6-21(31)24-26-11-12-33-24)22-27-13-20(28-22)16-7-9-18(25)10-8-16/h7-13,17,19H,2-6,14-15H2,1H3,(H,27,28)(H,29,32)/t19-/m0/s1 |
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| InChIKey | DHDVNZCBVBNUML-IBGZPJMESA-N |
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| XLogP | 3.76 |
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| TPSA | 104.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 33 |
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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 | 453.52 |
| LogP ≤ 5 | 3.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide (CID 146317609) is N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide is CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ncco2)c2ncc(-c3ccc(F)cc3)[nH]2)C1.
What is the InChIKey of N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The InChIKey is DHDVNZCBVBNUML-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-30-14-17(15-30)23(32)29-19(5-3-2-4-6-21(31)24-26-11-12-33-24)22-27-13-20(28-22)16-7-9-18(25)10-8-16/h7-13,17,19H,2-6,14-15H2,1H3,(H,27,28)(H,29,32)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide is sourced from PubChem (CID 146317609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).