N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide

C₂₈H₃₄FN₅O₄ — CID 155924123

About N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide

N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide (PubChem CID 155924123) has the molecular formula C₂₈H₃₄FN₅O₄ and a molecular weight of 523.61 g/mol. Its IUPAC name is N-[(1S)-1-[5-(5-cyclobutyloxy-2-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-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
• PubChem CID: 155924123
• Molecular Formula: C₂₈H₃₄FN₅O₄
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.26
• IUPAC Name: N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
• SMILES: CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ncco2)c2ncc(-c3cc(OC4CCC4)ccc3F)[nH]2)C1
• InChI: InChI=1S/C28H34FN5O4/c1-34-16-18(17-34)27(36)33-23(8-3-2-4-9-25(35)28-30-12-13-37-28)26-31-15-24(32-26)21-14-20(10-11-22(21)29)38-19-6-5-7-19/h10-15,18-19,23H,2-9,16-17H2,1H3,(H,31,32)(H,33,36)/t23-/m0/s1
• InChIKey: RATJWOZFMTZARJ-QHCPKHFHSA-N
• XLogP: 4.69
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(5-cyclobutyloxy-2-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-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide (CID 155924123) is N-[(1S)-1-[5-(5-cyclobutyloxy-2-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-(5-cyclobutyloxy-2-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-(5-cyclobutyloxy-2-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(-c3cc(OC4CCC4)ccc3F)[nH]2)C1.

What is the InChIKey of N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?

The InChIKey is RATJWOZFMTZARJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34FN5O4/c1-34-16-18(17-34)27(36)33-23(8-3-2-4-9-25(35)28-30-12-13-37-28)26-31-15-24(32-26)21-14-20(10-11-22(21)29)38-19-6-5-7-19/h10-15,18-19,23H,2-9,16-17H2,1H3,(H,31,32)(H,33,36)/t23-/m0/s1.

What are the key properties of N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?

N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide has a molecular weight of 523.61 g/mol, XLogP of 4.69, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide is sourced from PubChem (CID 155924123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155924123 — identifiers, structure, computed properties (public domain)

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