3-cyclobutyl-5-[3-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole

C17H20FN3O3S — CID 172906396

IUPAC3-cyclobutyl-5-[3-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCc1cccc(S(=O)(=O)N2CCC(F)(c3nc(C4CCC4)no3)C2)c1
InChIInChI=1S/C17H20FN3O3S/c1-12-4-2-7-14(10-12)25(22,23)21-9-8-17(18,11-21)16-19-15(20-24-16)13-5-3-6-13/h2,4,7,10,13H,3,5-6,8-9,11H2,1H3
InChIKeyCHYVLAZWUSEBQX-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.90
Rot. Bonds4

About 3-cyclobutyl-5-[3-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole

3-cyclobutyl-5-[3-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 172906396) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-cyclobutyl-5-[3-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclobutyl-5-[3-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID172906396
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Name3-cyclobutyl-5-[3-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCc1cccc(S(=O)(=O)N2CCC(F)(c3nc(C4CCC4)no3)C2)c1
InChIInChI=1S/C17H20FN3O3S/c1-12-4-2-7-14(10-12)25(22,23)21-9-8-17(18,11-21)16-19-15(20-24-16)13-5-3-6-13/h2,4,7,10,13H,3,5-6,8-9,11H2,1H3
InChIKeyCHYVLAZWUSEBQX-UHFFFAOYSA-N
XLogP2.90
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-methylphenyl)-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130867
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-fluoropyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 172880469
(3R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]pyrrolidin-3-ol
CID 129471853
[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777216
2-[4-[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 129326342
3-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 53130697
3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 63135546
5-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 50835872
3-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 53130869
5-cyclohexyl-3-[(3-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole
CID 146130161
3-cyclopropyl-5-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 90641772
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130632

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-5-[3-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclobutyl-5-[3-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole (CID 172906396) is 3-cyclobutyl-5-[3-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclobutyl-5-[3-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclobutyl-5-[3-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole is Cc1cccc(S(=O)(=O)N2CCC(F)(c3nc(C4CCC4)no3)C2)c1.
What is the InChIKey of 3-cyclobutyl-5-[3-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is CHYVLAZWUSEBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-12-4-2-7-14(10-12)25(22,23)21-9-8-17(18,11-21)16-19-15(20-24-16)13-5-3-6-13/h2,4,7,10,13H,3,5-6,8-9,11H2,1H3.
What are the key properties of 3-cyclobutyl-5-[3-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole?
3-cyclobutyl-5-[3-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 365.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-5-[3-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 172906396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).