1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea

C16H16FN5O2 — CID 49127727

About 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea

1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea (PubChem CID 49127727) has the molecular formula C16H16FN5O2 and a molecular weight of 329.34 g/mol. Its IUPAC name is 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
• PubChem CID: 49127727
• Molecular Formula: C16H16FN5O2
• Molecular Weight: 329.34 g/mol
• Exact Mass: 329.13
• IUPAC Name: 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
• SMILES: Cc1cc(CNC(=O)NCc2ccc(-n3ccnc3)c(F)c2)on1
• InChI: InChI=1S/C16H16FN5O2/c1-11-6-13(24-21-11)9-20-16(23)19-8-12-2-3-15(14(17)7-12)22-5-4-18-10-22/h2-7,10H,8-9H2,1H3,(H2,19,20,23)
• InChIKey: BSAGLBSEMBCMAQ-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 84.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.34
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea?

The IUPAC name of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea (CID 49127727) is 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea.

What is the SMILES notation for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea?

The canonical SMILES for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea is Cc1cc(CNC(=O)NCc2ccc(-n3ccnc3)c(F)c2)on1.

What is the InChIKey of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea?

The InChIKey is BSAGLBSEMBCMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2/c1-11-6-13(24-21-11)9-20-16(23)19-8-12-2-3-15(14(17)7-12)22-5-4-18-10-22/h2-7,10H,8-9H2,1H3,(H2,19,20,23).

What are the key properties of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea?

1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea has a molecular weight of 329.34 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea is sourced from PubChem (CID 49127727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).