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

C20H18N4O2 — CID 126837723

IUPAC2-[3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]benzonitrile
SMILESCOc1ccc(Cc2noc(C3CN(c4ccccc4C#N)C3)n2)cc1
InChIInChI=1S/C20H18N4O2/c1-25-17-8-6-14(7-9-17)10-19-22-20(26-23-19)16-12-24(13-16)18-5-3-2-4-15(18)11-21/h2-9,16H,10,12-13H2,1H3
InChIKeyHYIRADOFLNWEGV-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.14
Rot. Bonds5

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

2-[3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]benzonitrile (PubChem CID 126837723) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]benzonitrile
PubChem CID126837723
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name2-[3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]benzonitrile
SMILESCOc1ccc(Cc2noc(C3CN(c4ccccc4C#N)C3)n2)cc1
InChIInChI=1S/C20H18N4O2/c1-25-17-8-6-14(7-9-17)10-19-22-20(26-23-19)16-12-24(13-16)18-5-3-2-4-15(18)11-21/h2-9,16H,10,12-13H2,1H3
InChIKeyHYIRADOFLNWEGV-UHFFFAOYSA-N
XLogP3.14
TPSA75.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 63349298
3-[(4-methoxyphenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120838644
1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 121093062
3-[(4-methoxyphenyl)methyl]-5-[(2S,3S)-3-phenyloxolan-2-yl]-1,2,4-oxadiazole
CID 128994621
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(4-phenoxyphenyl)methanone
CID 121093064
[4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174494901
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 121092943
3-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 12762723
tert-butyl formate;3-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole
CID 174494902
4-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 71783653
3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121093257
1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 121092985

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]benzonitrile?
The IUPAC name of 2-[3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]benzonitrile (CID 126837723) is 2-[3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]benzonitrile?
The canonical SMILES for 2-[3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]benzonitrile is COc1ccc(Cc2noc(C3CN(c4ccccc4C#N)C3)n2)cc1.
What is the InChIKey of 2-[3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]benzonitrile?
The InChIKey is HYIRADOFLNWEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-25-17-8-6-14(7-9-17)10-19-22-20(26-23-19)16-12-24(13-16)18-5-3-2-4-15(18)11-21/h2-9,16H,10,12-13H2,1H3.
What are the key properties of 2-[3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]benzonitrile?
2-[3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]benzonitrile has a molecular weight of 346.39 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]benzonitrile is sourced from PubChem (CID 126837723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).