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

C22H25N3O5S — CID 53130631

IUPAC3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(c3noc(-c4ccc(C)cc4)n3)CC2)c1
InChIInChI=1S/C22H25N3O5S/c1-15-4-6-17(7-5-15)22-23-21(24-30-22)16-10-12-25(13-11-16)31(26,27)20-14-18(28-2)8-9-19(20)29-3/h4-9,14,16H,10-13H2,1-3H3
InChIKeyDLHPMCVINAFPPH-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.63
Rot. Bonds6

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

3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 53130631) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID53130631
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(c3noc(-c4ccc(C)cc4)n3)CC2)c1
InChIInChI=1S/C22H25N3O5S/c1-15-4-6-17(7-5-15)22-23-21(24-30-22)16-10-12-25(13-11-16)31(26,27)20-14-18(28-2)8-9-19(20)29-3/h4-9,14,16H,10-13H2,1-3H3
InChIKeyDLHPMCVINAFPPH-UHFFFAOYSA-N
XLogP3.63
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130800
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130632
5-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 46300189
3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130639
5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 46096596
5-phenyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 50835869
methyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate
CID 53130831
5-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 50835872
5-(4-chlorophenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130663
3-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 53130697
3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130823
1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 53130647

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole (CID 53130631) is 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole is COc1ccc(OC)c(S(=O)(=O)N2CCC(c3noc(-c4ccc(C)cc4)n3)CC2)c1.
What is the InChIKey of 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is DLHPMCVINAFPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-15-4-6-17(7-5-15)22-23-21(24-30-22)16-10-12-25(13-11-16)31(26,27)20-14-18(28-2)8-9-19(20)29-3/h4-9,14,16H,10-13H2,1-3H3.
What are the key properties of 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 443.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53130631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).