3-cyclopropyl-5-[[1-(2-ethoxyphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole

C19H25N3O4S — CID 90641764

IUPAC3-cyclopropyl-5-[[1-(2-ethoxyphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
SMILESCCOc1ccccc1S(=O)(=O)N1CCCC(Cc2nc(C3CC3)no2)C1
InChIInChI=1S/C19H25N3O4S/c1-2-25-16-7-3-4-8-17(16)27(23,24)22-11-5-6-14(13-22)12-18-20-19(21-26-18)15-9-10-15/h3-4,7-8,14-15H,2,5-6,9-13H2,1H3
InChIKeyITTAZIQNTUWJPE-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.99
Rot. Bonds7

About 3-cyclopropyl-5-[[1-(2-ethoxyphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole

3-cyclopropyl-5-[[1-(2-ethoxyphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole (PubChem CID 90641764) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-cyclopropyl-5-[[1-(2-ethoxyphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[[1-(2-ethoxyphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
PubChem CID90641764
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name3-cyclopropyl-5-[[1-(2-ethoxyphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
SMILESCCOc1ccccc1S(=O)(=O)N1CCCC(Cc2nc(C3CC3)no2)C1
InChIInChI=1S/C19H25N3O4S/c1-2-25-16-7-3-4-8-17(16)27(23,24)22-11-5-6-14(13-22)12-18-20-19(21-26-18)15-9-10-15/h3-4,7-8,14-15H,2,5-6,9-13H2,1H3
InChIKeyITTAZIQNTUWJPE-UHFFFAOYSA-N
XLogP2.99
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[1-(2-ethoxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 90642441
3-cyclopropyl-5-[(1-quinolin-8-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole
CID 90641757
3-cyclopropyl-5-[[1-(2-methylquinolin-8-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 90641756
3-cyclopropyl-5-[[(3S)-1-ethylsulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 99993031
3-cyclopropyl-5-[[(3S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 99993262
3-cyclopropyl-5-[[(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 99993259
3-cyclopropyl-5-[[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 90641759
3-cyclopropyl-5-[[(3S)-1-pyridin-3-ylsulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 99993043
3-cyclopropyl-5-[[(3S)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 99993255
3-cyclopropyl-5-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 90641803
3-cyclopropyl-5-[[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 99993234
3-cyclopropyl-5-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 90641772

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[[1-(2-ethoxyphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-[[1-(2-ethoxyphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole (CID 90641764) is 3-cyclopropyl-5-[[1-(2-ethoxyphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[[1-(2-ethoxyphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-[[1-(2-ethoxyphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole is CCOc1ccccc1S(=O)(=O)N1CCCC(Cc2nc(C3CC3)no2)C1.
What is the InChIKey of 3-cyclopropyl-5-[[1-(2-ethoxyphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is ITTAZIQNTUWJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-2-25-16-7-3-4-8-17(16)27(23,24)22-11-5-6-14(13-22)12-18-20-19(21-26-18)15-9-10-15/h3-4,7-8,14-15H,2,5-6,9-13H2,1H3.
What are the key properties of 3-cyclopropyl-5-[[1-(2-ethoxyphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole?
3-cyclopropyl-5-[[1-(2-ethoxyphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 391.49 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[[1-(2-ethoxyphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 90641764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).