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

C18H23N5O2 — CID 95311377

IUPAC3-[2-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethoxy]benzonitrile
SMILESCc1noc([C@@H](C)N2CCN(CCOc3cccc(C#N)c3)CC2)n1
InChIInChI=1S/C18H23N5O2/c1-14(18-20-15(2)21-25-18)23-8-6-22(7-9-23)10-11-24-17-5-3-4-16(12-17)13-19/h3-5,12,14H,6-11H2,1-2H3/t14-/m1/s1
InChIKeyZQYKJGLWVCHDEG-CQSZACIVSA-N
MW341.42 g/mol
LogP2.01
Rot. Bonds6

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

3-[2-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethoxy]benzonitrile (PubChem CID 95311377) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 3-[2-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethoxy]benzonitrile
PubChem CID95311377
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name3-[2-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethoxy]benzonitrile
SMILESCc1noc([C@@H](C)N2CCN(CCOc3cccc(C#N)c3)CC2)n1
InChIInChI=1S/C18H23N5O2/c1-14(18-20-15(2)21-25-18)23-8-6-22(7-9-23)10-11-24-17-5-3-4-16(12-17)13-19/h3-5,12,14H,6-11H2,1-2H3/t14-/m1/s1
InChIKeyZQYKJGLWVCHDEG-CQSZACIVSA-N
XLogP2.01
TPSA78.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethoxy]benzonitrile with MolForge

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Related Compounds

5-[(1R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 95311723
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714071
2-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 36643556
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
3-methyl-5-[(1R)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 95288523
3-cyclopropyl-5-[1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 47053117
3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
CID 60980737
5-[(1S)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 52909116
3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 95285974
3-[2-(8-azaspiro[4.5]decan-8-yl)ethoxy]benzonitrile
CID 63160927
3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 43592083

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethoxy]benzonitrile (CID 95311377) is 3-[2-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethoxy]benzonitrile is Cc1noc([C@@H](C)N2CCN(CCOc3cccc(C#N)c3)CC2)n1.
What is the InChIKey of 3-[2-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethoxy]benzonitrile?
The InChIKey is ZQYKJGLWVCHDEG-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-14(18-20-15(2)21-25-18)23-8-6-22(7-9-23)10-11-24-17-5-3-4-16(12-17)13-19/h3-5,12,14H,6-11H2,1-2H3/t14-/m1/s1.
What are the key properties of 3-[2-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethoxy]benzonitrile?
3-[2-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethoxy]benzonitrile has a molecular weight of 341.42 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 95311377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).