2-(1-benzylsulfonylpiperidin-4-yl)-5-(3-methylphenyl)-1,3,4-oxadiazole

C21H23N3O3S — CID 6625032

IUPAC2-(1-benzylsulfonylpiperidin-4-yl)-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(C3CCN(S(=O)(=O)Cc4ccccc4)CC3)o2)c1
InChIInChI=1S/C21H23N3O3S/c1-16-6-5-9-19(14-16)21-23-22-20(27-21)18-10-12-24(13-11-18)28(25,26)15-17-7-3-2-4-8-17/h2-9,14,18H,10-13,15H2,1H3
InChIKeyXNTINKHVJZDNKD-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.75
Rot. Bonds5

About 2-(1-benzylsulfonylpiperidin-4-yl)-5-(3-methylphenyl)-1,3,4-oxadiazole

2-(1-benzylsulfonylpiperidin-4-yl)-5-(3-methylphenyl)-1,3,4-oxadiazole (PubChem CID 6625032) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-(1-benzylsulfonylpiperidin-4-yl)-5-(3-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-benzylsulfonylpiperidin-4-yl)-5-(3-methylphenyl)-1,3,4-oxadiazole
PubChem CID6625032
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-(1-benzylsulfonylpiperidin-4-yl)-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(C3CCN(S(=O)(=O)Cc4ccccc4)CC3)o2)c1
InChIInChI=1S/C21H23N3O3S/c1-16-6-5-9-19(14-16)21-23-22-20(27-21)18-10-12-24(13-11-18)28(25,26)15-17-7-3-2-4-8-17/h2-9,14,18H,10-13,15H2,1H3
InChIKeyXNTINKHVJZDNKD-UHFFFAOYSA-N
XLogP3.75
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1-benzylsulfonylpiperidin-4-yl)-5-(3-methylphenyl)-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylsulfonylpiperidin-4-yl)-5-(3-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-benzylsulfonylpiperidin-4-yl)-5-(3-methylphenyl)-1,3,4-oxadiazole (CID 6625032) is 2-(1-benzylsulfonylpiperidin-4-yl)-5-(3-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-benzylsulfonylpiperidin-4-yl)-5-(3-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-benzylsulfonylpiperidin-4-yl)-5-(3-methylphenyl)-1,3,4-oxadiazole is Cc1cccc(-c2nnc(C3CCN(S(=O)(=O)Cc4ccccc4)CC3)o2)c1.
What is the InChIKey of 2-(1-benzylsulfonylpiperidin-4-yl)-5-(3-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is XNTINKHVJZDNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-16-6-5-9-19(14-16)21-23-22-20(27-21)18-10-12-24(13-11-18)28(25,26)15-17-7-3-2-4-8-17/h2-9,14,18H,10-13,15H2,1H3.
What are the key properties of 2-(1-benzylsulfonylpiperidin-4-yl)-5-(3-methylphenyl)-1,3,4-oxadiazole?
2-(1-benzylsulfonylpiperidin-4-yl)-5-(3-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 397.50 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylsulfonylpiperidin-4-yl)-5-(3-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 6625032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).