3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole

C23H27N3O5S — CID 46350406

IUPAC3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1OC
InChIInChI=1S/C23H27N3O5S/c1-4-30-20-12-9-17(14-21(20)29-3)22-24-23(31-25-22)18-6-5-13-26(15-18)32(27,28)19-10-7-16(2)8-11-19/h7-12,14,18H,4-6,13,15H2,1-3H3
InChIKeyFHARWKPDPMJOHF-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.02
Rot. Bonds7

About 3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole

3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 46350406) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
PubChem CID46350406
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1OC
InChIInChI=1S/C23H27N3O5S/c1-4-30-20-12-9-17(14-21(20)29-3)22-24-23(31-25-22)18-6-5-13-26(15-18)32(27,28)19-10-7-16(2)8-11-19/h7-12,14,18H,4-6,13,15H2,1-3H3
InChIKeyFHARWKPDPMJOHF-UHFFFAOYSA-N
XLogP4.02
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92751751
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
5-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 1456687
3-(4-fluorophenyl)-5-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1453941
3-(3,4-dimethoxyphenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 30848894
3-(3,4-dimethoxyphenyl)-5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazole
CID 75494107
5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 1456170
5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole
CID 92751686
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 53112505
5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 51613784
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 46350395

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole (CID 46350406) is 3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole is CCOc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1OC.
What is the InChIKey of 3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is FHARWKPDPMJOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-4-30-20-12-9-17(14-21(20)29-3)22-24-23(31-25-22)18-6-5-13-26(15-18)32(27,28)19-10-7-16(2)8-11-19/h7-12,14,18H,4-6,13,15H2,1-3H3.
What are the key properties of 3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 457.55 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 46350406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).