1-(2,4-dimethoxyphenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea

C27H23FN6O4 — CID 53058467

IUPAC1-(2,4-dimethoxyphenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Cn3cnc(-c4nc(-c5cccc(F)c5)no4)c3)cc2)c(OC)c1
InChIInChI=1S/C27H23FN6O4/c1-36-21-10-11-22(24(13-21)37-2)31-27(35)30-20-8-6-17(7-9-20)14-34-15-23(29-16-34)26-32-25(33-38-26)18-4-3-5-19(28)12-18/h3-13,15-16H,14H2,1-2H3,(H2,30,31,35)
InChIKeyPBMWZKMWHHQFRA-UHFFFAOYSA-N
MW514.52 g/mol
LogP5.45
Rot. Bonds8

About 1-(2,4-dimethoxyphenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea

1-(2,4-dimethoxyphenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea (PubChem CID 53058467) has the molecular formula C27H23FN6O4 and a molecular weight of 514.52 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
PubChem CID53058467
Molecular FormulaC27H23FN6O4
Molecular Weight514.52 g/mol
Exact Mass514.18
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Cn3cnc(-c4nc(-c5cccc(F)c5)no4)c3)cc2)c(OC)c1
InChIInChI=1S/C27H23FN6O4/c1-36-21-10-11-22(24(13-21)37-2)31-27(35)30-20-8-6-17(7-9-20)14-34-15-23(29-16-34)26-32-25(33-38-26)18-4-3-5-19(28)12-18/h3-13,15-16H,14H2,1-2H3,(H2,30,31,35)
InChIKeyPBMWZKMWHHQFRA-UHFFFAOYSA-N
XLogP5.45
TPSA116.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.52
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(2-methylphenyl)urea
CID 53058540
1-[4-[[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-methoxyphenyl)urea
CID 53058424
1-(3-chloro-4-fluorophenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 53058501
1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-methylsulfanylphenyl)urea
CID 53058566
1-(4-ethoxyphenyl)-3-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 46506944
4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline
CID 46507006
1-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-fluoro-4-methylphenyl)urea
CID 53058558
N-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 46295685
1-(3-chlorophenyl)-3-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 53058493
1-(5-chloro-2-methylphenyl)-3-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 53058506
2-fluoro-N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzenesulfonamide
CID 46295639
N-[4-[[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-2-phenylacetamide
CID 46295561

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea (CID 53058467) is 1-(2,4-dimethoxyphenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea is COc1ccc(NC(=O)Nc2ccc(Cn3cnc(-c4nc(-c5cccc(F)c5)no4)c3)cc2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea?
The InChIKey is PBMWZKMWHHQFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O4/c1-36-21-10-11-22(24(13-21)37-2)31-27(35)30-20-8-6-17(7-9-20)14-34-15-23(29-16-34)26-32-25(33-38-26)18-4-3-5-19(28)12-18/h3-13,15-16H,14H2,1-2H3,(H2,30,31,35).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea?
1-(2,4-dimethoxyphenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea has a molecular weight of 514.52 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea is sourced from PubChem (CID 53058467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).