2-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-ethylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole

C23H34N4O3S — CID 95805427

IUPAC2-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-ethylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole
SMILESCCS(=O)(=O)N1CCCC[C@@H]1c1nnc(C2CCN(Cc3ccc(C)c(C)c3)CC2)o1
InChIInChI=1S/C23H34N4O3S/c1-4-31(28,29)27-12-6-5-7-21(27)23-25-24-22(30-23)20-10-13-26(14-11-20)16-19-9-8-17(2)18(3)15-19/h8-9,15,20-21H,4-7,10-14,16H2,1-3H3/t21-/m1/s1
InChIKeyHZVJFEMQPYXWAZ-OAQYLSRUSA-N
MW446.62 g/mol
LogP3.94
Rot. Bonds6

About 2-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-ethylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole

2-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-ethylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole (PubChem CID 95805427) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-ethylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-ethylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole
PubChem CID95805427
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC Name2-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-ethylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole
SMILESCCS(=O)(=O)N1CCCC[C@@H]1c1nnc(C2CCN(Cc3ccc(C)c(C)c3)CC2)o1
InChIInChI=1S/C23H34N4O3S/c1-4-31(28,29)27-12-6-5-7-21(27)23-25-24-22(30-23)20-10-13-26(14-11-20)16-19-9-8-17(2)18(3)15-19/h8-9,15,20-21H,4-7,10-14,16H2,1-3H3/t21-/m1/s1
InChIKeyHZVJFEMQPYXWAZ-OAQYLSRUSA-N
XLogP3.94
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-ethylsulfonylpiperidin-2-yl]-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-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-ethylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-ethylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole (CID 95805427) is 2-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-ethylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-ethylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-ethylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole is CCS(=O)(=O)N1CCCC[C@@H]1c1nnc(C2CCN(Cc3ccc(C)c(C)c3)CC2)o1.
What is the InChIKey of 2-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-ethylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole?
The InChIKey is HZVJFEMQPYXWAZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-4-31(28,29)27-12-6-5-7-21(27)23-25-24-22(30-23)20-10-13-26(14-11-20)16-19-9-8-17(2)18(3)15-19/h8-9,15,20-21H,4-7,10-14,16H2,1-3H3/t21-/m1/s1.
What are the key properties of 2-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-ethylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole?
2-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-ethylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole has a molecular weight of 446.62 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-ethylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 95805427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).