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

C21H17FN4O2 — CID 69169335

IUPAC1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3cccc4noc(N)c34)cc2)cc1F
InChIInChI=1S/C21H17FN4O2/c1-12-5-8-15(11-17(12)22)25-21(27)24-14-9-6-13(7-10-14)16-3-2-4-18-19(16)20(23)28-26-18/h2-11H,23H2,1H3,(H2,24,25,27)
InChIKeyLUXYYEUMSNPEDW-UHFFFAOYSA-N
MW376.39 g/mol
LogP5.17
Rot. Bonds3

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

1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-fluoro-4-methylphenyl)urea (PubChem CID 69169335) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-fluoro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-fluoro-4-methylphenyl)urea
PubChem CID69169335
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3cccc4noc(N)c34)cc2)cc1F
InChIInChI=1S/C21H17FN4O2/c1-12-5-8-15(11-17(12)22)25-21(27)24-14-9-6-13(7-10-14)16-3-2-4-18-19(16)20(23)28-26-18/h2-11H,23H2,1H3,(H2,24,25,27)
InChIKeyLUXYYEUMSNPEDW-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

1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
CID 69169347
1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluorophenyl)urea
CID 69167605
1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 69169305
1-[4-(3-amino-7-methoxy-2,1-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea
CID 69168430
1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 11856732
1-(3-fluoro-4-methylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839665
1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 11463344
1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-3-methylphenyl)urea
CID 118158372
1-(3,4-difluorophenyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50778209
1-[4-(1-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-(4-fluoro-3-methylphenyl)urea
CID 25134849
1-amino-N-(3-fluoro-4-methylphenyl)cyclopropane-1-carboxamide
CID 65465257
6-(3-amino-1H-indazol-4-yl)-N-(3-fluoro-4-methylphenyl)naphthalene-1-carboxamide
CID 90644667

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-fluoro-4-methylphenyl)urea?
The IUPAC name of 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-fluoro-4-methylphenyl)urea (CID 69169335) is 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-fluoro-4-methylphenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-fluoro-4-methylphenyl)urea?
The canonical SMILES for 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-fluoro-4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc(-c3cccc4noc(N)c34)cc2)cc1F.
What is the InChIKey of 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-fluoro-4-methylphenyl)urea?
The InChIKey is LUXYYEUMSNPEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2/c1-12-5-8-15(11-17(12)22)25-21(27)24-14-9-6-13(7-10-14)16-3-2-4-18-19(16)20(23)28-26-18/h2-11H,23H2,1H3,(H2,24,25,27).
What are the key properties of 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-fluoro-4-methylphenyl)urea?
1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-fluoro-4-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-2,1-benzoxazol-4-yl)phenyl]-3-(3-fluoro-4-methylphenyl)urea is sourced from PubChem (CID 69169335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).