4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]benzonitrile

C22H21N5O3 — CID 134051793

IUPAC4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]benzonitrile
SMILESCOc1ccc(-c2noc(CN3CCN(C(=O)c4ccc(C#N)cc4)CC3)n2)cc1
InChIInChI=1S/C22H21N5O3/c1-29-19-8-6-17(7-9-19)21-24-20(30-25-21)15-26-10-12-27(13-11-26)22(28)18-4-2-16(14-23)3-5-18/h2-9H,10-13,15H2,1H3
InChIKeyJVOREZFUDSRATO-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.57
Rot. Bonds5

About 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]benzonitrile

4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 134051793) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]benzonitrile
PubChem CID134051793
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]benzonitrile
SMILESCOc1ccc(-c2noc(CN3CCN(C(=O)c4ccc(C#N)cc4)CC3)n2)cc1
InChIInChI=1S/C22H21N5O3/c1-29-19-8-6-17(7-9-19)21-24-20(30-25-21)15-26-10-12-27(13-11-26)22(28)18-4-2-16(14-23)3-5-18/h2-9H,10-13,15H2,1H3
InChIKeyJVOREZFUDSRATO-UHFFFAOYSA-N
XLogP2.57
TPSA95.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]benzonitrile with MolForge

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Related Compounds

[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 26113719
(4-methoxyphenyl)-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 78848111
[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-phenylmethanone
CID 46572988
(6-ethoxy-3-pyridinyl)-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 47048163
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 17481191
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butan-1-one
CID 39686604
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 24611521
4-[3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 134042337
(4-ethylpiperazin-1-yl)-[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38148901
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 30461958
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 30462007
4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 38884826

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]benzonitrile (CID 134051793) is 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]benzonitrile is COc1ccc(-c2noc(CN3CCN(C(=O)c4ccc(C#N)cc4)CC3)n2)cc1.
What is the InChIKey of 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is JVOREZFUDSRATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-29-19-8-6-17(7-9-19)21-24-20(30-25-21)15-26-10-12-27(13-11-26)22(28)18-4-2-16(14-23)3-5-18/h2-9H,10-13,15H2,1H3.
What are the key properties of 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]benzonitrile?
4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 403.44 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 134051793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).