3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole

C22H33N3O3S — CID 3324124

IUPAC3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole
SMILESCCCCCCCCS(=O)(=O)N1CCCCC1c1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C22H33N3O3S/c1-3-4-5-6-7-10-16-29(26,27)25-15-9-8-14-20(25)22-23-21(24-28-22)19-13-11-12-18(2)17-19/h11-13,17,20H,3-10,14-16H2,1-2H3
InChIKeyIQHIGZJZIZAIKG-UHFFFAOYSA-N
MW419.59 g/mol
LogP5.26
Rot. Bonds10

About 3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole

3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole (PubChem CID 3324124) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole
PubChem CID3324124
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole
SMILESCCCCCCCCS(=O)(=O)N1CCCCC1c1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C22H33N3O3S/c1-3-4-5-6-7-10-16-29(26,27)25-15-9-8-14-20(25)22-23-21(24-28-22)19-13-11-12-18(2)17-19/h11-13,17,20H,3-10,14-16H2,1-2H3
InChIKeyIQHIGZJZIZAIKG-UHFFFAOYSA-N
XLogP5.26
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 42765424
5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 95116778
3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206258
3-(3-methylphenyl)-5-(1-quinolin-8-ylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole
CID 42761038
N-butyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 42760781
5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8795196
1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 42760304
cyclopentyl-[(2S)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 812405
3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95116774
N-ethyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 3675967
1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]heptan-1-one
CID 42760296
1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 42760280

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole (CID 3324124) is 3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole is CCCCCCCCS(=O)(=O)N1CCCCC1c1nc(-c2cccc(C)c2)no1.
What is the InChIKey of 3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is IQHIGZJZIZAIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-3-4-5-6-7-10-16-29(26,27)25-15-9-8-14-20(25)22-23-21(24-28-22)19-13-11-12-18(2)17-19/h11-13,17,20H,3-10,14-16H2,1-2H3.
What are the key properties of 3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole?
3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 419.59 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 3324124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).