4-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]benzonitrile

C20H27N5O — CID 43049436

IUPAC4-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
SMILESCC(c1nc(C(C)(C)C)no1)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H27N5O/c1-15(18-22-19(23-26-18)20(2,3)4)25-11-9-24(10-12-25)14-17-7-5-16(13-21)6-8-17/h5-8,15H,9-12,14H2,1-4H3
InChIKeyOUXHUHSJTVSJSG-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.12
Rot. Bonds4

About 4-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 43049436) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID43049436
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name4-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
SMILESCC(c1nc(C(C)(C)C)no1)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H27N5O/c1-15(18-22-19(23-26-18)20(2,3)4)25-11-9-24(10-12-25)14-17-7-5-16(13-21)6-8-17/h5-8,15H,9-12,14H2,1-4H3
InChIKeyOUXHUHSJTVSJSG-UHFFFAOYSA-N
XLogP3.12
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]benzonitrile 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

(4-Fluorobenzyl)methyl{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
CID 16189803
1-[[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 648164
1-[(3-Phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 662946
N-isopropyl-2,2-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 1257973
1-(Diphenylmethyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine
CID 1280376
5-[(2,6-Dimethylpiperidin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2943663
1-Benzyl-4-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
CID 2960135
4-Methyl-1-(3-phenyl-[1,2,4]oxadiazol-5-ylmethyl)-piperidine
CID 6461235
1-(3-Fluorobenzyl)-4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
CID 16190939
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine
CID 16191682
N-benzyl-N-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine
CID 16191493
N-methyl-2-(4-morpholinyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 16190731

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]benzonitrile (CID 43049436) is 4-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]benzonitrile is CC(c1nc(C(C)(C)C)no1)N1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is OUXHUHSJTVSJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-15(18-22-19(23-26-18)20(2,3)4)25-11-9-24(10-12-25)14-17-7-5-16(13-21)6-8-17/h5-8,15H,9-12,14H2,1-4H3.
What are the key properties of 4-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 353.47 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 43049436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).