1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea

C21H17FN4O2 — CID 11406239

IUPAC1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIInChI=1S/C21H17FN4O2/c1-12-5-10-16(22)17(11-12)25-21(27)24-14-8-6-13(7-9-14)15-3-2-4-18-19(15)20(23)26-28-18/h2-11H,1H3,(H2,23,26)(H2,24,25,27)
InChIKeyXOOCFOXUQTWFFJ-UHFFFAOYSA-N
MW376.39 g/mol
LogP5.17
Rot. Bonds3

About 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea

1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 11406239) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID11406239
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIInChI=1S/C21H17FN4O2/c1-12-5-10-16(22)17(11-12)25-21(27)24-14-8-6-13(7-9-14)15-3-2-4-18-19(15)20(23)26-28-18/h2-11H,1H3,(H2,23,26)(H2,24,25,27)
InChIKeyXOOCFOXUQTWFFJ-UHFFFAOYSA-N
XLogP5.17
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.39
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 9928737
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(4-methylphenyl)urea
CID 11152545
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-[4-(trifluoromethoxy)phenyl]urea
CID 11189551
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 11235290
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-methoxyphenyl)urea
CID 11257328
n-[4-(3-Amino-1,2-benzisoxazol-4-yl)phenyl]urea
CID 11265647
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-fluorophenyl)urea
CID 11268446
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-difluorophenyl)urea
CID 11280431
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11304968
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(4-fluorophenyl)urea
CID 11325920
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 11327388
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(2-fluorophenyl)urea
CID 11337407

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea (CID 11406239) is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is XOOCFOXUQTWFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2/c1-12-5-10-16(22)17(11-12)25-21(27)24-14-8-6-13(7-9-14)15-3-2-4-18-19(15)20(23)26-28-18/h2-11H,1H3,(H2,23,26)(H2,24,25,27).
What are the key properties of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 376.39 g/mol, XLogP of 5.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 11406239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).