N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide

C₂₄H₂₇FN₆O₃ — CID 155924131

About N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide

N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide (PubChem CID 155924131) has the molecular formula C₂₄H₂₇FN₆O₃ and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide
• PubChem CID: 155924131
• Molecular Formula: C₂₄H₂₇FN₆O₃
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.21
• IUPAC Name: N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide
• SMILES: CN(C)CC(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1C#N
• InChI: InChI=1S/C24H27FN6O3/c1-31(2)15-21(33)28-18(6-4-3-5-7-20(32)24-27-12-13-34-24)22-19(14-26)29-23(30-22)16-8-10-17(25)11-9-16/h8-13,18H,3-7,15H2,1-2H3,(H,28,33)(H,29,30)/t18-/m0/s1
• InChIKey: XTQNJSBMZFKZIJ-SFHVURJKSA-N
• XLogP: 3.63
• TPSA: 127.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	3.63
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-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide?

The IUPAC name of N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide (CID 155924131) is N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide.

What is the SMILES notation for N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide?

The canonical SMILES for N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide is CN(C)CC(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1C#N.

What is the InChIKey of N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide?

The InChIKey is XTQNJSBMZFKZIJ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27FN6O3/c1-31(2)15-21(33)28-18(6-4-3-5-7-20(32)24-27-12-13-34-24)22-19(14-26)29-23(30-22)16-8-10-17(25)11-9-16/h8-13,18H,3-7,15H2,1-2H3,(H,28,33)(H,29,30)/t18-/m0/s1.

What are the key properties of N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide?

N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide has a molecular weight of 466.52 g/mol, XLogP of 3.63, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 155924131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155924131 — identifiers, structure, computed properties (public domain)

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