5-(3,5-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole

C22H25N3O3S — CID 53075313

IUPAC5-(3,5-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
SMILESCc1cc(C)cc(-c2nc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)no2)c1
InChIInChI=1S/C22H25N3O3S/c1-15-8-10-25(11-9-15)29(26,27)20-6-4-18(5-7-20)21-23-22(28-24-21)19-13-16(2)12-17(3)14-19/h4-7,12-15H,8-11H2,1-3H3
InChIKeyBJLSLZMRNDLXRK-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.44
Rot. Bonds4

About 5-(3,5-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole

5-(3,5-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole (PubChem CID 53075313) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 5-(3,5-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,5-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
PubChem CID53075313
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name5-(3,5-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
SMILESCc1cc(C)cc(-c2nc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)no2)c1
InChIInChI=1S/C22H25N3O3S/c1-15-8-10-25(11-9-15)29(26,27)20-6-4-18(5-7-20)21-23-22(28-24-21)19-13-16(2)12-17(3)14-19/h4-7,12-15H,8-11H2,1-3H3
InChIKeyBJLSLZMRNDLXRK-UHFFFAOYSA-N
XLogP4.44
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 ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075322
5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075347
5-(2-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075353
3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-pyrazin-2-yl-1,2,4-oxadiazole
CID 53006809
5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53082466
5-(3-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075263
1-[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120852096
N-cyclopentyl-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole-5-carboxamide
CID 53205246
4-[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylmorpholine
CID 53075372
N-[[3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]methyl]-2-phenylacetamide
CID 20933995
N-[2-(dimethylamino)ethyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole-5-carboxamide
CID 53205247
5-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 50835872

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3,5-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole (CID 53075313) is 5-(3,5-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,5-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,5-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole is Cc1cc(C)cc(-c2nc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)no2)c1.
What is the InChIKey of 5-(3,5-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole?
The InChIKey is BJLSLZMRNDLXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-8-10-25(11-9-15)29(26,27)20-6-4-18(5-7-20)21-23-22(28-24-21)19-13-16(2)12-17(3)14-19/h4-7,12-15H,8-11H2,1-3H3.
What are the key properties of 5-(3,5-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole?
5-(3,5-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole has a molecular weight of 411.53 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 53075313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).