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

C22H20N4O3 — CID 53121895

IUPAC3-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]benzonitrile
SMILESCOc1ccccc1-c1nc(C2CCN(C(=O)c3cccc(C#N)c3)CC2)no1
InChIInChI=1S/C22H20N4O3/c1-28-19-8-3-2-7-18(19)21-24-20(25-29-21)16-9-11-26(12-10-16)22(27)17-6-4-5-15(13-17)14-23/h2-8,13,16H,9-12H2,1H3
InChIKeyXLCXDWJODQKMKE-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.64
Rot. Bonds4

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

3-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]benzonitrile (PubChem CID 53121895) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]benzonitrile
PubChem CID53121895
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name3-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]benzonitrile
SMILESCOc1ccccc1-c1nc(C2CCN(C(=O)c3cccc(C#N)c3)CC2)no1
InChIInChI=1S/C22H20N4O3/c1-28-19-8-3-2-7-18(19)21-24-20(25-29-21)16-9-11-26(12-10-16)22(27)17-6-4-5-15(13-17)14-23/h2-8,13,16H,9-12H2,1H3
InChIKeyXLCXDWJODQKMKE-UHFFFAOYSA-N
XLogP3.64
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-dimethoxyphenyl)-[(3R)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 95094815
3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 110818196
(E)-3-(4-methoxyphenyl)-1-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 53121877
2-(3-chloro-4-methoxyphenyl)-1-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 53121898
1-(3-cyanobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 38646862
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
(2-chloro-5-fluorophenyl)-[(3S)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 95094792
3-[(3R)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 124891483
3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile
CID 71809004
1-(3-cyanobenzoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 90602032
(3-methoxyphenyl)-[4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 72899208
3-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidine-1-carbonyl]benzonitrile
CID 91891818

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]benzonitrile (CID 53121895) is 3-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]benzonitrile is COc1ccccc1-c1nc(C2CCN(C(=O)c3cccc(C#N)c3)CC2)no1.
What is the InChIKey of 3-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is XLCXDWJODQKMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-28-19-8-3-2-7-18(19)21-24-20(25-29-21)16-9-11-26(12-10-16)22(27)17-6-4-5-15(13-17)14-23/h2-8,13,16H,9-12H2,1H3.
What are the key properties of 3-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]benzonitrile?
3-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 388.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 53121895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).