1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-6-propan-2-ylphenyl)piperidine-3-carboxamide

C25H29BrN4O2 — CID 43932954

IUPAC1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-6-propan-2-ylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(C(C)C)c1NC(=O)C1CCCN(Cc2nc(-c3ccc(Br)cc3)no2)C1
InChIInChI=1S/C25H29BrN4O2/c1-16(2)21-8-4-6-17(3)23(21)28-25(31)19-7-5-13-30(14-19)15-22-27-24(29-32-22)18-9-11-20(26)12-10-18/h4,6,8-12,16,19H,5,7,13-15H2,1-3H3,(H,28,31)
InChIKeySXYFMXISTJZSOR-UHFFFAOYSA-N
MW497.44 g/mol
LogP5.78
Rot. Bonds6

About 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-6-propan-2-ylphenyl)piperidine-3-carboxamide

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-6-propan-2-ylphenyl)piperidine-3-carboxamide (PubChem CID 43932954) has the molecular formula C25H29BrN4O2 and a molecular weight of 497.44 g/mol. Its IUPAC name is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-6-propan-2-ylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-6-propan-2-ylphenyl)piperidine-3-carboxamide
PubChem CID43932954
Molecular FormulaC25H29BrN4O2
Molecular Weight497.44 g/mol
Exact Mass496.15
IUPAC Name1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-6-propan-2-ylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(C(C)C)c1NC(=O)C1CCCN(Cc2nc(-c3ccc(Br)cc3)no2)C1
InChIInChI=1S/C25H29BrN4O2/c1-16(2)21-8-4-6-17(3)23(21)28-25(31)19-7-5-13-30(14-19)15-22-27-24(29-32-22)18-9-11-20(26)12-10-18/h4,6,8-12,16,19H,5,7,13-15H2,1-3H3,(H,28,31)
InChIKeySXYFMXISTJZSOR-UHFFFAOYSA-N
XLogP5.78
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.44
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 43932933
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-6-propan-2-ylphenyl)piperidine-3-carboxamide
CID 43933801
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 43932809
N-(3-bromophenyl)-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43932815
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 43932085
N-(4-bromo-3-methylphenyl)-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43932883
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 43934078
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 43932378
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-pentan-3-ylpiperidine-3-carboxamide
CID 43933201
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 43932890
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 43932819
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 43932822

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-6-propan-2-ylphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-6-propan-2-ylphenyl)piperidine-3-carboxamide (CID 43932954) is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-6-propan-2-ylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-6-propan-2-ylphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-6-propan-2-ylphenyl)piperidine-3-carboxamide is Cc1cccc(C(C)C)c1NC(=O)C1CCCN(Cc2nc(-c3ccc(Br)cc3)no2)C1.
What is the InChIKey of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-6-propan-2-ylphenyl)piperidine-3-carboxamide?
The InChIKey is SXYFMXISTJZSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O2/c1-16(2)21-8-4-6-17(3)23(21)28-25(31)19-7-5-13-30(14-19)15-22-27-24(29-32-22)18-9-11-20(26)12-10-18/h4,6,8-12,16,19H,5,7,13-15H2,1-3H3,(H,28,31).
What are the key properties of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-6-propan-2-ylphenyl)piperidine-3-carboxamide?
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-6-propan-2-ylphenyl)piperidine-3-carboxamide has a molecular weight of 497.44 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-6-propan-2-ylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 43932954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).