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

C25H28BrN5O4 — CID 43932548

IUPAC1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-3-carboxamide
SMILESCOCCNC(=O)c1ccccc1NC(=O)C1CCCN(Cc2nc(-c3cccc(Br)c3)no2)C1
InChIInChI=1S/C25H28BrN5O4/c1-34-13-11-27-25(33)20-9-2-3-10-21(20)28-24(32)18-7-5-12-31(15-18)16-22-29-23(30-35-22)17-6-4-8-19(26)14-17/h2-4,6,8-10,14,18H,5,7,11-13,15-16H2,1H3,(H,27,33)(H,28,32)
InChIKeyUCKWARUZVXTINJ-UHFFFAOYSA-N
MW542.43 g/mol
LogP3.73
Rot. Bonds9

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-3-carboxamide (PubChem CID 43932548) has the molecular formula C25H28BrN5O4 and a molecular weight of 542.43 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-3-carboxamide
PubChem CID43932548
Molecular FormulaC25H28BrN5O4
Molecular Weight542.43 g/mol
Exact Mass541.13
IUPAC Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-3-carboxamide
SMILESCOCCNC(=O)c1ccccc1NC(=O)C1CCCN(Cc2nc(-c3cccc(Br)c3)no2)C1
InChIInChI=1S/C25H28BrN5O4/c1-34-13-11-27-25(33)20-9-2-3-10-21(20)28-24(32)18-7-5-12-31(15-18)16-22-29-23(30-35-22)17-6-4-8-19(26)14-17/h2-4,6,8-10,14,18H,5,7,11-13,15-16H2,1H3,(H,27,33)(H,28,32)
InChIKeyUCKWARUZVXTINJ-UHFFFAOYSA-N
XLogP3.73
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 43927202
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 43932378
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43932561
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43930918
N-[2-(2-methoxyethylcarbamoyl)phenyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38140358
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-propan-2-yloxyphenyl)piperidine-3-carboxamide
CID 43932760
N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930071
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-4-carboxamide
CID 43927203
N-[2-(benzylcarbamoyl)phenyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931236
ethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43929913
N-[2-(3-methoxypropylcarbamoyl)phenyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38115317
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(furan-2-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43931241

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-3-carboxamide (CID 43932548) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-3-carboxamide is COCCNC(=O)c1ccccc1NC(=O)C1CCCN(Cc2nc(-c3cccc(Br)c3)no2)C1.
What is the InChIKey of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-3-carboxamide?
The InChIKey is UCKWARUZVXTINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O4/c1-34-13-11-27-25(33)20-9-2-3-10-21(20)28-24(32)18-7-5-12-31(15-18)16-22-29-23(30-35-22)17-6-4-8-19(26)14-17/h2-4,6,8-10,14,18H,5,7,11-13,15-16H2,1H3,(H,27,33)(H,28,32).
What are the key properties of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-3-carboxamide?
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-3-carboxamide has a molecular weight of 542.43 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(2-methoxyethylcarbamoyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 43932548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).