2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide

C21H21BrN4O2 — CID 4283064

IUPAC2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide
SMILESCc1ccccc1NC(=O)N1CCCCC1c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C21H21BrN4O2/c1-14-6-2-3-7-17(14)23-21(27)26-13-5-4-8-18(26)20-24-19(25-28-20)15-9-11-16(22)12-10-15/h2-3,6-7,9-12,18H,4-5,8,13H2,1H3,(H,23,27)
InChIKeyZQIHLSQXAJEZHL-UHFFFAOYSA-N
MW441.33 g/mol
LogP5.57
Rot. Bonds3

About 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide

2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide (PubChem CID 4283064) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide
PubChem CID4283064
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC Name2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide
SMILESCc1ccccc1NC(=O)N1CCCCC1c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C21H21BrN4O2/c1-14-6-2-3-7-17(14)23-21(27)26-13-5-4-8-18(26)20-24-19(25-28-20)15-9-11-16(22)12-10-15/h2-3,6-7,9-12,18H,4-5,8,13H2,1H3,(H,23,27)
InChIKeyZQIHLSQXAJEZHL-UHFFFAOYSA-N
XLogP5.57
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,6-dimethylphenyl)pyrrolidine-1-carboxamide
CID 42765361
N-(4-bromophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 4018213
(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide
CID 7295387
N-(4-bromophenyl)-2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 4239791
(2R)-N-(2-bromophenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 93049749
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 42765359
(2R)-N-(2-ethylphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 7416330
N-(2,3-dichlorophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 4261812
(2S)-N-(2,4-dimethylphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7365353
(2S)-N-(2-acetylphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
CID 162668964
(2R)-N-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 7415297
N-(2,4-dichlorophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 42760812

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide?
The IUPAC name of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide (CID 4283064) is 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide is Cc1ccccc1NC(=O)N1CCCCC1c1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide?
The InChIKey is ZQIHLSQXAJEZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-14-6-2-3-7-17(14)23-21(27)26-13-5-4-8-18(26)20-24-19(25-28-20)15-9-11-16(22)12-10-15/h2-3,6-7,9-12,18H,4-5,8,13H2,1H3,(H,23,27).
What are the key properties of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide?
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide has a molecular weight of 441.33 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 4283064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).