1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-methylphenoxy)ethanone

C21H21N3O4 — CID 121096620

IUPAC1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCOc1ccccc1-c1noc(C2CN(C(=O)COc3ccc(C)cc3)C2)n1
InChIInChI=1S/C21H21N3O4/c1-14-7-9-16(10-8-14)27-13-19(25)24-11-15(12-24)21-22-20(23-28-21)17-5-3-4-6-18(17)26-2/h3-10,15H,11-13H2,1-2H3
InChIKeyNBYIVWZNCVAKFM-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.06
Rot. Bonds6

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

1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 121096620) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID121096620
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCOc1ccccc1-c1noc(C2CN(C(=O)COc3ccc(C)cc3)C2)n1
InChIInChI=1S/C21H21N3O4/c1-14-7-9-16(10-8-14)27-13-19(25)24-11-15(12-24)21-22-20(23-28-21)17-5-3-4-6-18(17)26-2/h3-10,15H,11-13H2,1-2H3
InChIKeyNBYIVWZNCVAKFM-UHFFFAOYSA-N
XLogP3.06
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-phenylethanone
CID 121096625
(4-methoxyphenyl)-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 121096558
1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3-methylphenyl)ethanone
CID 121096632
1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3,3-diphenylpropan-1-one
CID 121096639
2-cyclopentylsulfanyl-1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121096476
2-(3-methoxyphenyl)-1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121096693
cyclopropyl-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 121096534
[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-naphthalen-2-ylmethanone
CID 121096601
[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 121096569
(3,4-dimethoxyphenyl)-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 121096564
[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-phenylphenyl)methanone
CID 121096603
cyclohexyl-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 121096536

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-methylphenoxy)ethanone (CID 121096620) is 1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-methylphenoxy)ethanone is COc1ccccc1-c1noc(C2CN(C(=O)COc3ccc(C)cc3)C2)n1.
What is the InChIKey of 1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is NBYIVWZNCVAKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-7-9-16(10-8-14)27-13-19(25)24-11-15(12-24)21-22-20(23-28-21)17-5-3-4-6-18(17)26-2/h3-10,15H,11-13H2,1-2H3.
What are the key properties of 1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 379.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 121096620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).