3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole

C25H31N3O4S — CID 46096607

IUPAC3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C3CCN(S(=O)(=O)c4c(C)c(C)c(C)c(C)c4C)CC3)n2)cc1
InChIInChI=1S/C25H31N3O4S/c1-15-16(2)18(4)23(19(5)17(15)3)33(29,30)28-13-11-21(12-14-28)25-26-24(27-32-25)20-7-9-22(31-6)10-8-20/h7-10,21H,11-14H2,1-6H3
InChIKeyTURRZQNDVNTISZ-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.86
Rot. Bonds5

About 3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole

3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole (PubChem CID 46096607) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
PubChem CID46096607
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C3CCN(S(=O)(=O)c4c(C)c(C)c(C)c(C)c4C)CC3)n2)cc1
InChIInChI=1S/C25H31N3O4S/c1-15-16(2)18(4)23(19(5)17(15)3)33(29,30)28-13-11-21(12-14-28)25-26-24(27-32-25)20-7-9-22(31-6)10-8-20/h7-10,21H,11-14H2,1-6H3
InChIKeyTURRZQNDVNTISZ-UHFFFAOYSA-N
XLogP4.86
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138460
5-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 46300189
5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 46096596
5-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138461
5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 171692030
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
CID 137439420
5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 27543125
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 3590042
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 27444747
5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole
CID 24731548
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 42760461
5-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 155942953

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole (CID 46096607) is 3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole is COc1ccc(-c2noc(C3CCN(S(=O)(=O)c4c(C)c(C)c(C)c(C)c4C)CC3)n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
The InChIKey is TURRZQNDVNTISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-15-16(2)18(4)23(19(5)17(15)3)33(29,30)28-13-11-21(12-14-28)25-26-24(27-32-25)20-7-9-22(31-6)10-8-20/h7-10,21H,11-14H2,1-6H3.
What are the key properties of 3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole has a molecular weight of 469.61 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 46096607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).