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

C21H22BrN5O2 — CID 38146148

IUPAC1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccccn1)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1
InChIInChI=1S/C21H22BrN5O2/c22-17-5-3-4-16(12-17)20-25-19(29-26-20)14-27-10-7-15(8-11-27)21(28)24-13-18-6-1-2-9-23-18/h1-6,9,12,15H,7-8,10-11,13-14H2,(H,24,28)
InChIKeyCTVJJUBVLSRGMI-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.42
Rot. Bonds6

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 38146148) has the molecular formula C21H22BrN5O2 and a molecular weight of 456.34 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
PubChem CID38146148
Molecular FormulaC21H22BrN5O2
Molecular Weight456.34 g/mol
Exact Mass455.10
IUPAC Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccccn1)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1
InChIInChI=1S/C21H22BrN5O2/c22-17-5-3-4-16(12-17)20-25-19(29-26-20)14-27-10-7-15(8-11-27)21(28)24-13-18-6-1-2-9-23-18/h1-6,9,12,15H,7-8,10-11,13-14H2,(H,24,28)
InChIKeyCTVJJUBVLSRGMI-UHFFFAOYSA-N
XLogP3.42
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 38146054
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-cyclooctylpiperidine-4-carboxamide
CID 38146443
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 38116446
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(3,4-diethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43927228
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-ethylphenyl)piperidine-4-carboxamide
CID 38145900
N-(3-bromophenyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38114825
N-(3-acetylphenyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38146308
N-(2-benzylbutyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43927292
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
CID 38146040
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide
CID 43927218
N-[(2-methylphenyl)methyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38139803

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide (CID 38146148) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide is O=C(NCc1ccccn1)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1.
What is the InChIKey of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is CTVJJUBVLSRGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2/c22-17-5-3-4-16(12-17)20-25-19(29-26-20)14-27-10-7-15(8-11-27)21(28)24-13-18-6-1-2-9-23-18/h1-6,9,12,15H,7-8,10-11,13-14H2,(H,24,28).
What are the key properties of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 456.34 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 38146148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).