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

C22H25N3O3S — CID 53130697

IUPAC3-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(C3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)no2)c1
InChIInChI=1S/C22H25N3O3S/c1-15-5-4-6-19(13-15)22-23-21(24-28-22)18-9-11-25(12-10-18)29(26,27)20-14-16(2)7-8-17(20)3/h4-8,13-14,18H,9-12H2,1-3H3
InChIKeyPGHGQCSMAJZHJB-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.23
Rot. Bonds4

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

3-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 53130697) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID53130697
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name3-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(C3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)no2)c1
InChIInChI=1S/C22H25N3O3S/c1-15-5-4-6-19(13-15)22-23-21(24-28-22)18-9-11-25(12-10-18)29(26,27)20-14-16(2)7-8-17(20)3/h4-8,13-14,18H,9-12H2,1-3H3
InChIKeyPGHGQCSMAJZHJB-UHFFFAOYSA-N
XLogP4.23
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-phenyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 50835869
5-(2-methylphenyl)-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130867
3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130823
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130631
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130800
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
methyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate
CID 53130831
5-(3-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075322
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130632
1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 53130647
3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130639

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole (CID 53130697) is 3-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole is Cc1cccc(-c2nc(C3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)no2)c1.
What is the InChIKey of 3-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is PGHGQCSMAJZHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-5-4-6-19(13-15)22-23-21(24-28-22)18-9-11-25(12-10-18)29(26,27)20-14-16(2)7-8-17(20)3/h4-8,13-14,18H,9-12H2,1-3H3.
What are the key properties of 3-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
3-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 411.53 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53130697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).