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

C22H22BrClN4O2 — CID 38146116

IUPAC1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-chloro-2-methylphenyl)piperidine-4-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1
InChIInChI=1S/C22H22BrClN4O2/c1-14-11-18(24)5-6-19(14)25-22(29)15-7-9-28(10-8-15)13-20-26-21(27-30-20)16-3-2-4-17(23)12-16/h2-6,11-12,15H,7-10,13H2,1H3,(H,25,29)
InChIKeyGZIXUTFDVJSLLO-UHFFFAOYSA-N
MW489.80 g/mol
LogP5.31
Rot. Bonds5

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-chloro-2-methylphenyl)piperidine-4-carboxamide (PubChem CID 38146116) has the molecular formula C22H22BrClN4O2 and a molecular weight of 489.80 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-chloro-2-methylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-chloro-2-methylphenyl)piperidine-4-carboxamide
PubChem CID38146116
Molecular FormulaC22H22BrClN4O2
Molecular Weight489.80 g/mol
Exact Mass488.06
IUPAC Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-chloro-2-methylphenyl)piperidine-4-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1
InChIInChI=1S/C22H22BrClN4O2/c1-14-11-18(24)5-6-19(14)25-22(29)15-7-9-28(10-8-15)13-20-26-21(27-30-20)16-3-2-4-17(23)12-16/h2-6,11-12,15H,7-10,13H2,1H3,(H,25,29)
InChIKeyGZIXUTFDVJSLLO-UHFFFAOYSA-N
XLogP5.31
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.80
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide
CID 43927218
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4-difluorophenyl)piperidine-4-carboxamide
CID 38146231
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-ethylphenyl)piperidine-4-carboxamide
CID 38145900
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
CID 38155254
N-(3-acetylphenyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38146308
methyl 3-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-2-methylbenzoate
CID 38146303
N-(3-bromophenyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38114825
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-tert-butylpiperidine-4-carboxamide
CID 38145803
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 38146054
dimethyl 5-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43927208
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 38146004
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 43932378

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-chloro-2-methylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-chloro-2-methylphenyl)piperidine-4-carboxamide (CID 38146116) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-chloro-2-methylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-chloro-2-methylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-chloro-2-methylphenyl)piperidine-4-carboxamide is Cc1cc(Cl)ccc1NC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1.
What is the InChIKey of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-chloro-2-methylphenyl)piperidine-4-carboxamide?
The InChIKey is GZIXUTFDVJSLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN4O2/c1-14-11-18(24)5-6-19(14)25-22(29)15-7-9-28(10-8-15)13-20-26-21(27-30-20)16-3-2-4-17(23)12-16/h2-6,11-12,15H,7-10,13H2,1H3,(H,25,29).
What are the key properties of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-chloro-2-methylphenyl)piperidine-4-carboxamide?
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-chloro-2-methylphenyl)piperidine-4-carboxamide has a molecular weight of 489.80 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-chloro-2-methylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 38146116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).