1-benzyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(2-methoxyethyl)urea

C22H24FN3O2S — CID 112825213

About 1-benzyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(2-methoxyethyl)urea

1-benzyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(2-methoxyethyl)urea (PubChem CID 112825213) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-benzyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(2-methoxyethyl)urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(2-methoxyethyl)urea
• PubChem CID: 112825213
• Molecular Formula: C22H24FN3O2S
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.16
• IUPAC Name: 1-benzyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(2-methoxyethyl)urea
• SMILES: COCCN(Cc1ccccc1)C(=O)Nc1ncc(Cc2ccc(C)c(F)c2)s1
• InChI: InChI=1S/C22H24FN3O2S/c1-16-8-9-18(13-20(16)23)12-19-14-24-21(29-19)25-22(27)26(10-11-28-2)15-17-6-4-3-5-7-17/h3-9,13-14H,10-12,15H2,1-2H3,(H,24,25,27)
• InChIKey: OSRXYGNGGBEPJR-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(2-methoxyethyl)urea?

The IUPAC name of 1-benzyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(2-methoxyethyl)urea (CID 112825213) is 1-benzyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(2-methoxyethyl)urea.

What is the SMILES notation for 1-benzyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(2-methoxyethyl)urea?

The canonical SMILES for 1-benzyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(2-methoxyethyl)urea is COCCN(Cc1ccccc1)C(=O)Nc1ncc(Cc2ccc(C)c(F)c2)s1.

What is the InChIKey of 1-benzyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(2-methoxyethyl)urea?

The InChIKey is OSRXYGNGGBEPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-16-8-9-18(13-20(16)23)12-19-14-24-21(29-19)25-22(27)26(10-11-28-2)15-17-6-4-3-5-7-17/h3-9,13-14H,10-12,15H2,1-2H3,(H,24,25,27).

What are the key properties of 1-benzyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(2-methoxyethyl)urea?

1-benzyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(2-methoxyethyl)urea has a molecular weight of 413.52 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 112825213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).