5-ethyl-3-[4-[1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]-1,2,4-oxadiazole

C22H21FN4O5S — CID 51357546

IUPAC5-ethyl-3-[4-[1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]-1,2,4-oxadiazole
SMILESCCc1nc(-c2ccc(OC(CC)c3nc(-c4ccc(S(C)(=O)=O)c(F)c4)no3)cc2)no1
InChIInChI=1S/C22H21FN4O5S/c1-4-17(30-15-9-6-13(7-10-15)20-24-19(5-2)31-26-20)22-25-21(27-32-22)14-8-11-18(16(23)12-14)33(3,28)29/h6-12,17H,4-5H2,1-3H3
InChIKeyOKJJQZKOBBHVIX-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.42
Rot. Bonds8

About 5-ethyl-3-[4-[1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]-1,2,4-oxadiazole

5-ethyl-3-[4-[1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]-1,2,4-oxadiazole (PubChem CID 51357546) has the molecular formula C22H21FN4O5S and a molecular weight of 472.50 g/mol. Its IUPAC name is 5-ethyl-3-[4-[1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-ethyl-3-[4-[1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]-1,2,4-oxadiazole
PubChem CID51357546
Molecular FormulaC22H21FN4O5S
Molecular Weight472.50 g/mol
Exact Mass472.12
IUPAC Name5-ethyl-3-[4-[1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]-1,2,4-oxadiazole
SMILESCCc1nc(-c2ccc(OC(CC)c3nc(-c4ccc(S(C)(=O)=O)c(F)c4)no3)cc2)no1
InChIInChI=1S/C22H21FN4O5S/c1-4-17(30-15-9-6-13(7-10-15)20-24-19(5-2)31-26-20)22-25-21(27-32-22)14-8-11-18(16(23)12-14)33(3,28)29/h6-12,17H,4-5H2,1-3H3
InChIKeyOKJJQZKOBBHVIX-UHFFFAOYSA-N
XLogP4.42
TPSA121.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4-[5-[1-[4-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2,4-oxadiazol-3-yl]benzamide
CID 67574764
2-[[2-fluoro-4-[5-[1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]-2-(2-methylpropylamino)acetic acid;hydrochloride
CID 142765140
1-[4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-5-hydroxy-4-(hydroxymethyl)pentan-2-one
CID 161493482
[(2R)-2-[[2-fluoro-4-[5-[1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butyl] 2-aminoacetate
CID 67574777
3-(3-bromophenyl)-5-[(1S)-1-phenoxypropyl]-1,2,4-oxadiazole
CID 8895480
5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]benzenesulfonamide
CID 46365804
2-fluoro-N-(2-hydroxyethyl)-4-[2-[1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,3-oxazol-4-yl]benzamide
CID 67574804
tert-butyl 4-[(2R)-2-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]butyl]-1,3-oxazolidine-3-carboxylate
CID 121299120
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzamide
CID 56959559
4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[(3R,4S)-4-hydroxyoxolan-3-yl]benzamide
CID 71493288
5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-fluorobenzenethiol
CID 70639287
propan-2-yl 3-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 123285215

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[4-[1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-ethyl-3-[4-[1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]-1,2,4-oxadiazole (CID 51357546) is 5-ethyl-3-[4-[1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-ethyl-3-[4-[1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-ethyl-3-[4-[1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]-1,2,4-oxadiazole is CCc1nc(-c2ccc(OC(CC)c3nc(-c4ccc(S(C)(=O)=O)c(F)c4)no3)cc2)no1.
What is the InChIKey of 5-ethyl-3-[4-[1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]-1,2,4-oxadiazole?
The InChIKey is OKJJQZKOBBHVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O5S/c1-4-17(30-15-9-6-13(7-10-15)20-24-19(5-2)31-26-20)22-25-21(27-32-22)14-8-11-18(16(23)12-14)33(3,28)29/h6-12,17H,4-5H2,1-3H3.
What are the key properties of 5-ethyl-3-[4-[1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]-1,2,4-oxadiazole?
5-ethyl-3-[4-[1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 472.50 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[4-[1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 51357546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).