3-[4-(2H-azet-1-ylmethyl)-3-bromophenyl]-5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole

C22H22BrN3O — CID 141345286

IUPAC3-[4-(2H-azet-1-ylmethyl)-3-bromophenyl]-5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CN4C=CC4)c(Br)c3)no2)cc1
InChIInChI=1S/C22H22BrN3O/c1-15(2)12-16-4-6-17(7-5-16)22-24-21(25-27-22)18-8-9-19(20(23)13-18)14-26-10-3-11-26/h3-10,13,15H,11-12,14H2,1-2H3
InChIKeyAVJNPKMATXRUOC-UHFFFAOYSA-N
MW424.34 g/mol
LogP5.69
Rot. Bonds6

About 3-[4-(2H-azet-1-ylmethyl)-3-bromophenyl]-5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole

3-[4-(2H-azet-1-ylmethyl)-3-bromophenyl]-5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole (PubChem CID 141345286) has the molecular formula C22H22BrN3O and a molecular weight of 424.34 g/mol. Its IUPAC name is 3-[4-(2H-azet-1-ylmethyl)-3-bromophenyl]-5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(2H-azet-1-ylmethyl)-3-bromophenyl]-5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole
PubChem CID141345286
Molecular FormulaC22H22BrN3O
Molecular Weight424.34 g/mol
Exact Mass423.09
IUPAC Name3-[4-(2H-azet-1-ylmethyl)-3-bromophenyl]-5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CN4C=CC4)c(Br)c3)no2)cc1
InChIInChI=1S/C22H22BrN3O/c1-15(2)12-16-4-6-17(7-5-16)22-24-21(25-27-22)18-8-9-19(20(23)13-18)14-26-10-3-11-26/h3-10,13,15H,11-12,14H2,1-2H3
InChIKeyAVJNPKMATXRUOC-UHFFFAOYSA-N
XLogP5.69
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.34
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(2H-azet-1-ylmethyl)-3-bromophenyl]-5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol
CID 68649097
3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid
CID 139266790
fluoro-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 141345284
2-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2H-azete-1-carboxylic acid
CID 141345288
[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]methanol
CID 141194690
4-methoxycarbonyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 25127693
[4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450339
1-[1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid
CID 10363916
5-methyl-3-[4-(2-methylpropyl)phenyl]-1,2-oxazole
CID 143746738
dioxomanganese;4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde;[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol;oxolane
CID 157117394
1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 68522964
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 82803204

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2H-azet-1-ylmethyl)-3-bromophenyl]-5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(2H-azet-1-ylmethyl)-3-bromophenyl]-5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole (CID 141345286) is 3-[4-(2H-azet-1-ylmethyl)-3-bromophenyl]-5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(2H-azet-1-ylmethyl)-3-bromophenyl]-5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(2H-azet-1-ylmethyl)-3-bromophenyl]-5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole is CC(C)Cc1ccc(-c2nc(-c3ccc(CN4C=CC4)c(Br)c3)no2)cc1.
What is the InChIKey of 3-[4-(2H-azet-1-ylmethyl)-3-bromophenyl]-5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is AVJNPKMATXRUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O/c1-15(2)12-16-4-6-17(7-5-16)22-24-21(25-27-22)18-8-9-19(20(23)13-18)14-26-10-3-11-26/h3-10,13,15H,11-12,14H2,1-2H3.
What are the key properties of 3-[4-(2H-azet-1-ylmethyl)-3-bromophenyl]-5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole?
3-[4-(2H-azet-1-ylmethyl)-3-bromophenyl]-5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 424.34 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2H-azet-1-ylmethyl)-3-bromophenyl]-5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 141345286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).