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

C20H14F2N4O2 — CID 11280431

IUPAC1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea
SMILESNc1noc2cccc(-c3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)c12
InChIInChI=1S/C20H14F2N4O2/c21-12-8-13(22)10-15(9-12)25-20(27)24-14-6-4-11(5-7-14)16-2-1-3-17-18(16)19(23)26-28-17/h1-10H,(H2,23,26)(H2,24,25,27)
InChIKeyZTLCFWVRTDYRQG-UHFFFAOYSA-N
MW380.35 g/mol
LogP5.00
Rot. Bonds3

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

1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea (PubChem CID 11280431) has the molecular formula C20H14F2N4O2 and a molecular weight of 380.35 g/mol. Its IUPAC name is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea
PubChem CID11280431
Molecular FormulaC20H14F2N4O2
Molecular Weight380.35 g/mol
Exact Mass380.11
IUPAC Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea
SMILESNc1noc2cccc(-c3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)c12
InChIInChI=1S/C20H14F2N4O2/c21-12-8-13(22)10-15(9-12)25-20(27)24-14-6-4-11(5-7-14)16-2-1-3-17-18(16)19(23)26-28-17/h1-10H,(H2,23,26)(H2,24,25,27)
InChIKeyZTLCFWVRTDYRQG-UHFFFAOYSA-N
XLogP5.00
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 55.00
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-[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
3-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-bromophenyl)urea
CID 11373591

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea?
The IUPAC name of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea (CID 11280431) is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea?
The canonical SMILES for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea is Nc1noc2cccc(-c3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)c12.
What is the InChIKey of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea?
The InChIKey is ZTLCFWVRTDYRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O2/c21-12-8-13(22)10-15(9-12)25-20(27)24-14-6-4-11(5-7-14)16-2-1-3-17-18(16)19(23)26-28-17/h1-10H,(H2,23,26)(H2,24,25,27).
What are the key properties of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea?
1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea has a molecular weight of 380.35 g/mol, XLogP of 5.00, 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-(3,5-difluorophenyl)urea is sourced from PubChem (CID 11280431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).