5-[4-(2-(18F)fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole

C21H22FN3O2 — CID 158564414

IUPAC5-[4-(2-(18F)fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
SMILESCC1CN(Cc2ccc(-c3noc(-c4ccc(OCC[18F])cc4)n3)cc2)C1
InChIInChI=1S/C21H22FN3O2/c1-15-12-25(13-15)14-16-2-4-17(5-3-16)20-23-21(27-24-20)18-6-8-19(9-7-18)26-11-10-22/h2-9,15H,10-14H2,1H3/i22-1
InChIKeySAFPXVDZCYKFTO-KVTPGWOSSA-N
MW366.43 g/mol
LogP4.20
Rot. Bonds7

About 5-[4-(2-(18F)fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole

5-[4-(2-(18F)fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole (PubChem CID 158564414) has the molecular formula C21H22FN3O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 5-[4-(2-(18F)fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(2-(18F)fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
PubChem CID158564414
Molecular FormulaC21H22FN3O2
Molecular Weight366.43 g/mol
Exact Mass366.17
IUPAC Name5-[4-(2-(18F)fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
SMILESCC1CN(Cc2ccc(-c3noc(-c4ccc(OCC[18F])cc4)n3)cc2)C1
InChIInChI=1S/C21H22FN3O2/c1-15-12-25(13-15)14-16-2-4-17(5-3-16)20-23-21(27-24-20)18-6-8-19(9-7-18)26-11-10-22/h2-9,15H,10-14H2,1H3/i22-1
InChIKeySAFPXVDZCYKFTO-KVTPGWOSSA-N
XLogP4.20
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[4-(2-(18F)fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[4-(2-fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
CID 157474141
5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
CID 158671058
5-(4-fluorophenyl)-3-(4-propoxyphenyl)-1,2,4-oxadiazole
CID 46044140
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 137385053
5-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 42851412
5-(4-ethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867105
1-(4-benzylpiperazin-1-yl)-2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]ethanone
CID 46266774
1-[[4-[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 10430548
4-[3-[4-(3-aminopropoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenol;hydrochloride
CID 155538089
3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 8539727
5-[3-ethoxy-4-(2-(18F)fluoroethoxy)phenyl]-3-phenyl-1,2,4-oxadiazole
CID 159007615

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-(18F)fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(2-(18F)fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole (CID 158564414) is 5-[4-(2-(18F)fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(2-(18F)fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(2-(18F)fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole is CC1CN(Cc2ccc(-c3noc(-c4ccc(OCC[18F])cc4)n3)cc2)C1.
What is the InChIKey of 5-[4-(2-(18F)fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
The InChIKey is SAFPXVDZCYKFTO-KVTPGWOSSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-15-12-25(13-15)14-16-2-4-17(5-3-16)20-23-21(27-24-20)18-6-8-19(9-7-18)26-11-10-22/h2-9,15H,10-14H2,1H3/i22-1.
What are the key properties of 5-[4-(2-(18F)fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
5-[4-(2-(18F)fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole has a molecular weight of 366.43 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-(18F)fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 158564414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).