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

C27H32BrN5O2 — CID 43927312

IUPAC1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C27H32BrN5O2/c1-19(20-7-9-24(10-8-20)33-13-2-3-14-33)29-27(34)21-11-15-32(16-12-21)18-25-30-26(31-35-25)22-5-4-6-23(28)17-22/h4-10,17,19,21H,2-3,11-16,18H2,1H3,(H,29,34)
InChIKeyRHECAUJNTHSYKW-UHFFFAOYSA-N
MW538.49 g/mol
LogP5.19
Rot. Bonds7

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 43927312) has the molecular formula C27H32BrN5O2 and a molecular weight of 538.49 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide
PubChem CID43927312
Molecular FormulaC27H32BrN5O2
Molecular Weight538.49 g/mol
Exact Mass537.17
IUPAC Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C27H32BrN5O2/c1-19(20-7-9-24(10-8-20)33-13-2-3-14-33)29-27(34)21-11-15-32(16-12-21)18-25-30-26(31-35-25)22-5-4-6-23(28)17-22/h4-10,17,19,21H,2-3,11-16,18H2,1H3,(H,29,34)
InChIKeyRHECAUJNTHSYKW-UHFFFAOYSA-N
XLogP5.19
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.49
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide
CID 43928072
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]piperidine-4-carboxamide
CID 43927233
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide
CID 43927269
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-cyclooctylpiperidine-4-carboxamide
CID 38146443
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38115680
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 43927957
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 43928546
[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 38146026
N-(3-acetylphenyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38146308
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-ethylphenyl)piperidine-4-carboxamide
CID 38145900
dimethyl 5-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43927208

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide (CID 43927312) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide is CC(NC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is RHECAUJNTHSYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN5O2/c1-19(20-7-9-24(10-8-20)33-13-2-3-14-33)29-27(34)21-11-15-32(16-12-21)18-25-30-26(31-35-25)22-5-4-6-23(28)17-22/h4-10,17,19,21H,2-3,11-16,18H2,1H3,(H,29,34).
What are the key properties of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide?
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 538.49 g/mol, XLogP of 5.19, 7 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-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 43927312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).