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

C22H25N3O3S — CID 53075347

IUPAC5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
SMILESCc1ccc(Cc2nc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)no2)cc1
InChIInChI=1S/C22H25N3O3S/c1-16-3-5-18(6-4-16)15-21-23-22(24-28-21)19-7-9-20(10-8-19)29(26,27)25-13-11-17(2)12-14-25/h3-10,17H,11-15H2,1-2H3
InChIKeyWCWBAZIYECHWEY-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.06
Rot. Bonds5

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

5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole (PubChem CID 53075347) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
PubChem CID53075347
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
SMILESCc1ccc(Cc2nc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)no2)cc1
InChIInChI=1S/C22H25N3O3S/c1-16-3-5-18(6-4-16)15-21-23-22(24-28-21)19-7-9-20(10-8-19)29(26,27)25-13-11-17(2)12-14-25/h3-10,17H,11-15H2,1-2H3
InChIKeyWCWBAZIYECHWEY-UHFFFAOYSA-N
XLogP4.06
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075221
5-(3,5-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075313
N-[[3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]methyl]-2-phenylacetamide
CID 20933995
5-(3-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075322
N-[4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide
CID 53075358
1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine
CID 166355612
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
3-[3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]-N-pyridin-2-ylpropanamide
CID 50824921
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 42988742
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 100650655

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole (CID 53075347) is 5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole is Cc1ccc(Cc2nc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)no2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole?
The InChIKey is WCWBAZIYECHWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-16-3-5-18(6-4-16)15-21-23-22(24-28-21)19-7-9-20(10-8-19)29(26,27)25-13-11-17(2)12-14-25/h3-10,17H,11-15H2,1-2H3.
What are the key properties of 5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole?
5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole has a molecular weight of 411.53 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 53075347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).