5-(3-methoxyphenyl)-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole

C24H29N3O4S — CID 53130809

IUPAC5-(3-methoxyphenyl)-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
SMILESCOc1cccc(-c2nc(C3CCN(S(=O)(=O)c4ccc(CC(C)C)cc4)CC3)no2)c1
InChIInChI=1S/C24H29N3O4S/c1-17(2)15-18-7-9-22(10-8-18)32(28,29)27-13-11-19(12-14-27)23-25-24(31-26-23)20-5-4-6-21(16-20)30-3/h4-10,16-17,19H,11-15H2,1-3H3
InChIKeyDGYLGPDPDDQMNK-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.51
Rot. Bonds7

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

5-(3-methoxyphenyl)-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole (PubChem CID 53130809) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
PubChem CID53130809
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name5-(3-methoxyphenyl)-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
SMILESCOc1cccc(-c2nc(C3CCN(S(=O)(=O)c4ccc(CC(C)C)cc4)CC3)no2)c1
InChIInChI=1S/C24H29N3O4S/c1-17(2)15-18-7-9-22(10-8-18)32(28,29)27-13-11-19(12-14-27)23-25-24(31-26-23)20-5-4-6-21(16-20)30-3/h4-10,16-17,19H,11-15H2,1-3H3
InChIKeyDGYLGPDPDDQMNK-UHFFFAOYSA-N
XLogP4.51
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-methoxyphenyl)-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130806
3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130823
3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130827
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130800
methyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate
CID 53130831
3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole
CID 119102477
3-[(3S)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole
CID 129417378
2-(3-methoxyphenyl)-1-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 53121815
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole
CID 46392932
1-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 53121854
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130632
5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 4024478

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-methoxyphenyl)-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole (CID 53130809) is 5-(3-methoxyphenyl)-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-methoxyphenyl)-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-methoxyphenyl)-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole is COc1cccc(-c2nc(C3CCN(S(=O)(=O)c4ccc(CC(C)C)cc4)CC3)no2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
The InChIKey is DGYLGPDPDDQMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-17(2)15-18-7-9-22(10-8-18)32(28,29)27-13-11-19(12-14-27)23-25-24(31-26-23)20-5-4-6-21(16-20)30-3/h4-10,16-17,19H,11-15H2,1-3H3.
What are the key properties of 5-(3-methoxyphenyl)-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
5-(3-methoxyphenyl)-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole has a molecular weight of 455.58 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 53130809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).