2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile

C21H22N6O — CID 134031944

IUPAC2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCCc1ccc(-c2noc(CN3CCN(c4ncccc4C#N)CC3)n2)cc1
InChIInChI=1S/C21H22N6O/c1-2-16-5-7-17(8-6-16)20-24-19(28-25-20)15-26-10-12-27(13-11-26)21-18(14-22)4-3-9-23-21/h3-9H,2,10-13,15H2,1H3
InChIKeyFFIIURGZFYEEEI-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.89
Rot. Bonds5

About 2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 134031944) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID134031944
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCCc1ccc(-c2noc(CN3CCN(c4ncccc4C#N)CC3)n2)cc1
InChIInChI=1S/C21H22N6O/c1-2-16-5-7-17(8-6-16)20-24-19(28-25-20)15-26-10-12-27(13-11-26)21-18(14-22)4-3-9-23-21/h3-9H,2,10-13,15H2,1H3
InChIKeyFFIIURGZFYEEEI-UHFFFAOYSA-N
XLogP2.89
TPSA82.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 86868254
3-(4-ethylphenyl)-5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 47039399
3-(4-chlorophenyl)-5-[[4-(3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 26044514
2-[4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55494206
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 47541076
2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 78829218
5-[[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 16576444
2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 24534604
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031869
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 31618852
1-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpiperidin-3-amine
CID 119918150
2-[4-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 91839218

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 134031944) is 2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile is CCc1ccc(-c2noc(CN3CCN(c4ncccc4C#N)CC3)n2)cc1.
What is the InChIKey of 2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is FFIIURGZFYEEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-2-16-5-7-17(8-6-16)20-24-19(28-25-20)15-26-10-12-27(13-11-26)21-18(14-22)4-3-9-23-21/h3-9H,2,10-13,15H2,1H3.
What are the key properties of 2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 374.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 134031944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).