5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole

C23H27N3O5S — CID 24731548

IUPAC5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(CN2CCC(c3nc(-c4ccc(S(C)(=O)=O)cc4)no3)CC2)cc(OC)c1
InChIInChI=1S/C23H27N3O5S/c1-29-19-12-16(13-20(14-19)30-2)15-26-10-8-18(9-11-26)23-24-22(25-31-23)17-4-6-21(7-5-17)32(3,27)28/h4-7,12-14,18H,8-11,15H2,1-3H3
InChIKeyFPYLFLVEBYUIND-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.54
Rot. Bonds7

About 5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole

5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole (PubChem CID 24731548) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole
PubChem CID24731548
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(CN2CCC(c3nc(-c4ccc(S(C)(=O)=O)cc4)no3)CC2)cc(OC)c1
InChIInChI=1S/C23H27N3O5S/c1-29-19-12-16(13-20(14-19)30-2)15-26-10-8-18(9-11-26)23-24-22(25-31-23)17-4-6-21(7-5-17)32(3,27)28/h4-7,12-14,18H,8-11,15H2,1-3H3
InChIKeyFPYLFLVEBYUIND-UHFFFAOYSA-N
XLogP3.54
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-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 5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole (CID 24731548) is 5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole is COc1cc(CN2CCC(c3nc(-c4ccc(S(C)(=O)=O)cc4)no3)CC2)cc(OC)c1.
What is the InChIKey of 5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole?
The InChIKey is FPYLFLVEBYUIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-29-19-12-16(13-20(14-19)30-2)15-26-10-8-18(9-11-26)23-24-22(25-31-23)17-4-6-21(7-5-17)32(3,27)28/h4-7,12-14,18H,8-11,15H2,1-3H3.
What are the key properties of 5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole?
5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole has a molecular weight of 457.55 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 24731548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).