1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea

C20H14ClFN4O2 — CID 69169347

IUPAC1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
SMILESNc1onc2cccc(-c3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12
InChIInChI=1S/C20H14ClFN4O2/c21-15-10-13(8-9-16(15)22)25-20(27)24-12-6-4-11(5-7-12)14-2-1-3-17-18(14)19(23)28-26-17/h1-10H,23H2,(H2,24,25,27)
InChIKeyPFHMJEPKFODNIC-UHFFFAOYSA-N
MW396.81 g/mol
LogP5.51
Rot. Bonds3

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

1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea (PubChem CID 69169347) has the molecular formula C20H14ClFN4O2 and a molecular weight of 396.81 g/mol. Its IUPAC name is 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
PubChem CID69169347
Molecular FormulaC20H14ClFN4O2
Molecular Weight396.81 g/mol
Exact Mass396.08
IUPAC Name1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
SMILESNc1onc2cccc(-c3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12
InChIInChI=1S/C20H14ClFN4O2/c21-15-10-13(8-9-16(15)22)25-20(27)24-12-6-4-11(5-7-12)14-2-1-3-17-18(14)19(23)28-26-17/h1-10H,23H2,(H2,24,25,27)
InChIKeyPFHMJEPKFODNIC-UHFFFAOYSA-N
XLogP5.51
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.81
LogP ≤ 55.51
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-fluoro-4-methylphenyl)urea
CID 69169335
1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluorophenyl)urea
CID 69167605
3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25174179
1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-3-(3-chloro-4-fluorophenyl)urea
CID 11407313
1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)urea
CID 742623
1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 69169305
1-(3-chloro-4-fluorophenyl)-3-(3-fluorophenyl)urea
CID 108893983
1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 11856732
1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
CID 66681338
1-(3-chloro-4-fluorophenyl)-3-(1,2-oxazol-3-yl)urea
CID 6465329
1-[4-(3-amino-1,2-benzothiazol-4-yl)phenyl]-3-(3-chlorophenyl)urea
CID 66681363
1-[3-(1-aminoethyl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
CID 61340020

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea?
The IUPAC name of 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea (CID 69169347) is 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea?
The canonical SMILES for 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea is Nc1onc2cccc(-c3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12.
What is the InChIKey of 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea?
The InChIKey is PFHMJEPKFODNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O2/c21-15-10-13(8-9-16(15)22)25-20(27)24-12-6-4-11(5-7-12)14-2-1-3-17-18(14)19(23)28-26-17/h1-10H,23H2,(H2,24,25,27).
What are the key properties of 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea?
1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea has a molecular weight of 396.81 g/mol, XLogP of 5.51, 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-chloro-4-fluorophenyl)urea is sourced from PubChem (CID 69169347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).