1-benzyl-3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]urea

C18H12BrFN6O4 — CID 67436648

IUPAC1-benzyl-3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]urea
SMILESO=C(NCc1ccccc1)Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C18H12BrFN6O4/c19-12-8-11(6-7-13(12)20)26-16(25-29-18(26)28)14-15(24-30-23-14)22-17(27)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,21,22,24,27)
InChIKeyXBYKFPXKKRKNAJ-UHFFFAOYSA-N
MW475.23 g/mol
LogP3.10
Rot. Bonds5

About 1-benzyl-3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]urea

1-benzyl-3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]urea (PubChem CID 67436648) has the molecular formula C18H12BrFN6O4 and a molecular weight of 475.23 g/mol. Its IUPAC name is 1-benzyl-3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]urea
PubChem CID67436648
Molecular FormulaC18H12BrFN6O4
Molecular Weight475.23 g/mol
Exact Mass474.01
IUPAC Name1-benzyl-3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]urea
SMILESO=C(NCc1ccccc1)Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C18H12BrFN6O4/c19-12-8-11(6-7-13(12)20)26-16(25-29-18(26)28)14-15(24-30-23-14)22-17(27)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,21,22,24,27)
InChIKeyXBYKFPXKKRKNAJ-UHFFFAOYSA-N
XLogP3.10
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.23
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]urea?
The IUPAC name of 1-benzyl-3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]urea (CID 67436648) is 1-benzyl-3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]urea.
What is the SMILES notation for 1-benzyl-3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]urea?
The canonical SMILES for 1-benzyl-3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]urea is O=C(NCc1ccccc1)Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 1-benzyl-3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]urea?
The InChIKey is XBYKFPXKKRKNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN6O4/c19-12-8-11(6-7-13(12)20)26-16(25-29-18(26)28)14-15(24-30-23-14)22-17(27)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,21,22,24,27).
What are the key properties of 1-benzyl-3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]urea?
1-benzyl-3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]urea has a molecular weight of 475.23 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]urea is sourced from PubChem (CID 67436648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).