1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine

C23H20FN5O — CID 70082136

About 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine

1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine (PubChem CID 70082136) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine.

Molecular Properties

• Compound Name: 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine
• PubChem CID: 70082136
• Molecular Formula: C23H20FN5O
• Molecular Weight: 401.45 g/mol
• Exact Mass: 401.17
• IUPAC Name: 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine
• SMILES: [H]/N=C(\N)N(c1ccccn1)c1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1
• InChI: InChI=1S/C23H20FN5O/c1-15(17-10-11-18(19(24)13-17)16-7-3-2-4-8-16)20-14-22(30-28-20)29(23(25)26)21-9-5-6-12-27-21/h2-15H,1H3,(H3,25,26)
• InChIKey: AAVCZANTIKVFSZ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 92.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.45
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine?

The IUPAC name of 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine (CID 70082136) is 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine.

What is the SMILES notation for 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine?

The canonical SMILES for 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine is [H]/N=C(\N)N(c1ccccn1)c1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1.

What is the InChIKey of 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine?

The InChIKey is AAVCZANTIKVFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O/c1-15(17-10-11-18(19(24)13-17)16-7-3-2-4-8-16)20-14-22(30-28-20)29(23(25)26)21-9-5-6-12-27-21/h2-15H,1H3,(H3,25,26).

What are the key properties of 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine?

1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine has a molecular weight of 401.45 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine is sourced from PubChem (CID 70082136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).