3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole

C22H25N3O4S — CID 60597298

IUPAC3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
SMILESCCc1ccc(-c2noc(COc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C22H25N3O4S/c1-2-17-6-8-18(9-7-17)22-23-21(29-24-22)16-28-19-10-12-20(13-11-19)30(26,27)25-14-4-3-5-15-25/h6-13H,2-5,14-16H2,1H3
InChIKeyWCBPWLVREFRNLL-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.05
Rot. Bonds7

About 3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole

3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 60597298) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
PubChem CID60597298
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
SMILESCCc1ccc(-c2noc(COc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C22H25N3O4S/c1-2-17-6-8-18(9-7-17)22-23-21(29-24-22)16-28-19-10-12-20(13-11-19)30(26,27)25-14-4-3-5-15-25/h6-13H,2-5,14-16H2,1H3
InChIKeyWCBPWLVREFRNLL-UHFFFAOYSA-N
XLogP4.05
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3-methylphenoxy)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 46329211
5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075221
4-[4-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylmorpholine
CID 46329228
5-[(4-ethylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 806936
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 42988742
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53205292
3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole
CID 167863879
3-(4-methoxyphenyl)-5-[[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 24627197
3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
CID 78803769
3-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid
CID 75511310
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 100650655
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-piperidin-1-ylsulfonylbenzoate
CID 16521903

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole (CID 60597298) is 3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole is CCc1ccc(-c2noc(COc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is WCBPWLVREFRNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-2-17-6-8-18(9-7-17)22-23-21(29-24-22)16-28-19-10-12-20(13-11-19)30(26,27)25-14-4-3-5-15-25/h6-13H,2-5,14-16H2,1H3.
What are the key properties of 3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole?
3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 427.53 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 60597298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).