[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone

C21H21N3O4 — CID 121092943

IUPAC[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC(c3nc(Cc4ccccc4)no3)C2)cc1OC
InChIInChI=1S/C21H21N3O4/c1-26-17-9-8-15(11-18(17)27-2)21(25)24-12-16(13-24)20-22-19(23-28-20)10-14-6-4-3-5-7-14/h3-9,11,16H,10,12-13H2,1-2H3
InChIKeyXDTITDOKKRYAMJ-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.92
Rot. Bonds6

About [3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone

[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 121092943) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID121092943
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC(c3nc(Cc4ccccc4)no3)C2)cc1OC
InChIInChI=1S/C21H21N3O4/c1-26-17-9-8-15(11-18(17)27-2)21(25)24-12-16(13-24)20-22-19(23-28-20)10-14-6-4-3-5-7-14/h3-9,11,16H,10,12-13H2,1-2H3
InChIKeyXDTITDOKKRYAMJ-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(4-phenoxyphenyl)methanone
CID 121093064
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(4-fluorophenyl)methanone
CID 121092950
[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-phenylmethanone
CID 121097488
(3,4-dimethoxyphenyl)-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 121096564
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121092973
2-(3,4-dimethoxyphenyl)-1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121097560
1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 121093062
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 121093018
4-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 71783653
[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-pyridin-3-ylmethanone
CID 121097608
3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121093257
[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-naphthalen-2-ylmethanone
CID 121096601

Frequently Asked Questions

What is the IUPAC name of [3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 121092943) is [3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CC(c3nc(Cc4ccccc4)no3)C2)cc1OC.
What is the InChIKey of [3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is XDTITDOKKRYAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-26-17-9-8-15(11-18(17)27-2)21(25)24-12-16(13-24)20-22-19(23-28-20)10-14-6-4-3-5-7-14/h3-9,11,16H,10,12-13H2,1-2H3.
What are the key properties of [3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 379.42 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 121092943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).