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

C26H31BrN4O2 — CID 43927292

IUPACN-(2-benzylbutyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
SMILESCCC(CNC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1)Cc1ccccc1
InChIInChI=1S/C26H31BrN4O2/c1-2-19(15-20-7-4-3-5-8-20)17-28-26(32)21-11-13-31(14-12-21)18-24-29-25(30-33-24)22-9-6-10-23(27)16-22/h3-10,16,19,21H,2,11-15,17-18H2,1H3,(H,28,32)
InChIKeyQBNQWBOTRBKYBC-UHFFFAOYSA-N
MW511.46 g/mol
LogP5.10
Rot. Bonds9

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

N-(2-benzylbutyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide (PubChem CID 43927292) has the molecular formula C26H31BrN4O2 and a molecular weight of 511.46 g/mol. Its IUPAC name is N-(2-benzylbutyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-benzylbutyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
PubChem CID43927292
Molecular FormulaC26H31BrN4O2
Molecular Weight511.46 g/mol
Exact Mass510.16
IUPAC NameN-(2-benzylbutyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
SMILESCCC(CNC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1)Cc1ccccc1
InChIInChI=1S/C26H31BrN4O2/c1-2-19(15-20-7-4-3-5-8-20)17-28-26(32)21-11-13-31(14-12-21)18-24-29-25(30-33-24)22-9-6-10-23(27)16-22/h3-10,16,19,21H,2,11-15,17-18H2,1H3,(H,28,32)
InChIKeyQBNQWBOTRBKYBC-UHFFFAOYSA-N
XLogP5.10
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.46
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-benzylbutyl)-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43927953
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-(2-ethylphenyl)piperidine-4-carboxamide
CID 38145900
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-(4-ethylphenyl)piperidine-4-carboxamide
CID 38146004
N-(2-benzylbutyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931438
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 38146148
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(3,4-diethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43927228
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 38139524
N-(3-bromophenyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38114825
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 38139465
N-(3-acetylphenyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38146308

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylbutyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-(2-benzylbutyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide (CID 43927292) is N-(2-benzylbutyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-benzylbutyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-benzylbutyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide is CCC(CNC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1)Cc1ccccc1.
What is the InChIKey of N-(2-benzylbutyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?
The InChIKey is QBNQWBOTRBKYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN4O2/c1-2-19(15-20-7-4-3-5-8-20)17-28-26(32)21-11-13-31(14-12-21)18-24-29-25(30-33-24)22-9-6-10-23(27)16-22/h3-10,16,19,21H,2,11-15,17-18H2,1H3,(H,28,32).
What are the key properties of N-(2-benzylbutyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?
N-(2-benzylbutyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide has a molecular weight of 511.46 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylbutyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43927292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).