4-bromo-N-[4-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide

C26H20BrN5O2 — CID 46295602

IUPAC4-bromo-N-[4-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide
SMILESCc1ccccc1-c1noc(-c2cn(Cc3ccc(NC(=O)c4ccc(Br)cc4)cc3)cn2)n1
InChIInChI=1S/C26H20BrN5O2/c1-17-4-2-3-5-22(17)24-30-26(34-31-24)23-15-32(16-28-23)14-18-6-12-21(13-7-18)29-25(33)19-8-10-20(27)11-9-19/h2-13,15-16H,14H2,1H3,(H,29,33)
InChIKeyHZDIXWSHCCPZQY-UHFFFAOYSA-N
MW514.38 g/mol
LogP5.97
Rot. Bonds6

About 4-bromo-N-[4-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide

4-bromo-N-[4-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide (PubChem CID 46295602) has the molecular formula C26H20BrN5O2 and a molecular weight of 514.38 g/mol. Its IUPAC name is 4-bromo-N-[4-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide
PubChem CID46295602
Molecular FormulaC26H20BrN5O2
Molecular Weight514.38 g/mol
Exact Mass513.08
IUPAC Name4-bromo-N-[4-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide
SMILESCc1ccccc1-c1noc(-c2cn(Cc3ccc(NC(=O)c4ccc(Br)cc4)cc3)cn2)n1
InChIInChI=1S/C26H20BrN5O2/c1-17-4-2-3-5-22(17)24-30-26(34-31-24)23-15-32(16-28-23)14-18-6-12-21(13-7-18)29-25(33)19-8-10-20(27)11-9-19/h2-13,15-16H,14H2,1H3,(H,29,33)
InChIKeyHZDIXWSHCCPZQY-UHFFFAOYSA-N
XLogP5.97
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.38
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide
CID 50769149
3,5-dimethoxy-N-[4-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide
CID 50769190
N-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide
CID 50769142
1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(2-methylphenyl)urea
CID 53058540
N-(3-bromophenyl)-2-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]imidazol-1-yl]acetamide
CID 53178172
N-[4-[[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-2-phenylacetamide
CID 46295561
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
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
1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 53058474
1-(3-chlorophenyl)-3-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 53058493
N-(4-bromophenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 94872709
1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-methylsulfanylphenyl)urea
CID 53058566

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide?
The IUPAC name of 4-bromo-N-[4-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide (CID 46295602) is 4-bromo-N-[4-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide is Cc1ccccc1-c1noc(-c2cn(Cc3ccc(NC(=O)c4ccc(Br)cc4)cc3)cn2)n1.
What is the InChIKey of 4-bromo-N-[4-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide?
The InChIKey is HZDIXWSHCCPZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN5O2/c1-17-4-2-3-5-22(17)24-30-26(34-31-24)23-15-32(16-28-23)14-18-6-12-21(13-7-18)29-25(33)19-8-10-20(27)11-9-19/h2-13,15-16H,14H2,1H3,(H,29,33).
What are the key properties of 4-bromo-N-[4-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide?
4-bromo-N-[4-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide has a molecular weight of 514.38 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 46295602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).