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

C27H32ClN5O2 — CID 43928072

IUPAC1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C27H32ClN5O2/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)
InChIKeyRHJCMWAOSFIDBI-UHFFFAOYSA-N
MW494.04 g/mol
LogP5.08
Rot. Bonds7

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

1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 43928072) has the molecular formula C27H32ClN5O2 and a molecular weight of 494.04 g/mol. Its IUPAC name is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide
PubChem CID43928072
Molecular FormulaC27H32ClN5O2
Molecular Weight494.04 g/mol
Exact Mass493.22
IUPAC Name1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C27H32ClN5O2/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)
InChIKeyRHJCMWAOSFIDBI-UHFFFAOYSA-N
XLogP5.08
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide
CID 43927312
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-(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-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]piperidine-4-carboxamide
CID 43927233
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 38155674
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(3,4-dimethoxyphenyl)propyl]piperidine-4-carboxamide
CID 43928078
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-cyclopropylpiperidine-4-carboxamide
CID 38155425
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38115680
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 38155757
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(1-phenylethyl)piperidine-4-carboxamide
CID 43927574
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 38156789
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 38155258

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide (CID 43928072) is 1-[[3-(3-chlorophenyl)-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-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide is CC(NC(=O)C1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is RHJCMWAOSFIDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O2/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-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide?
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 494.04 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 43928072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).