5-(3-methoxyphenyl)-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole

C23H27N3O4S — CID 53130806

IUPAC5-(3-methoxyphenyl)-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
SMILESCOc1cccc(-c2nc(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)no2)c1
InChIInChI=1S/C23H27N3O4S/c1-16(2)17-7-9-21(10-8-17)31(27,28)26-13-11-18(12-14-26)22-24-23(30-25-22)19-5-4-6-20(15-19)29-3/h4-10,15-16,18H,11-14H2,1-3H3
InChIKeyDLTAJXMUMPJIIX-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.44
Rot. Bonds6

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

5-(3-methoxyphenyl)-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole (PubChem CID 53130806) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
PubChem CID53130806
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name5-(3-methoxyphenyl)-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
SMILESCOc1cccc(-c2nc(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)no2)c1
InChIInChI=1S/C23H27N3O4S/c1-16(2)17-7-9-21(10-8-17)31(27,28)26-13-11-18(12-14-26)22-24-23(30-25-22)19-5-4-6-20(15-19)29-3/h4-10,15-16,18H,11-14H2,1-3H3
InChIKeyDLTAJXMUMPJIIX-UHFFFAOYSA-N
XLogP4.44
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-methoxyphenyl)-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130809
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
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole
CID 46392932
3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130639
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130632
5-(4-chlorophenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130663
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-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-methoxyphenyl)-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole (CID 53130806) is 5-(3-methoxyphenyl)-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-methoxyphenyl)-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-methoxyphenyl)-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole is COc1cccc(-c2nc(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)no2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
The InChIKey is DLTAJXMUMPJIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-16(2)17-7-9-21(10-8-17)31(27,28)26-13-11-18(12-14-26)22-24-23(30-25-22)19-5-4-6-20(15-19)29-3/h4-10,15-16,18H,11-14H2,1-3H3.
What are the key properties of 5-(3-methoxyphenyl)-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
5-(3-methoxyphenyl)-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole has a molecular weight of 441.55 g/mol, XLogP of 4.44, 6 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-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 53130806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).