3-[4-(1-benzylsulfonylpyrrolidin-3-yl)oxyphenyl]-5-cyclopropyl-1,2,4-oxadiazole

C22H23N3O4S — CID 91915160

IUPAC3-[4-(1-benzylsulfonylpyrrolidin-3-yl)oxyphenyl]-5-cyclopropyl-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1ccccc1)N1CCC(Oc2ccc(-c3noc(C4CC4)n3)cc2)C1
InChIInChI=1S/C22H23N3O4S/c26-30(27,15-16-4-2-1-3-5-16)25-13-12-20(14-25)28-19-10-8-17(9-11-19)21-23-22(29-24-21)18-6-7-18/h1-5,8-11,18,20H,6-7,12-15H2
InChIKeyASLSVVFQJSVGBJ-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.60
Rot. Bonds7

About 3-[4-(1-benzylsulfonylpyrrolidin-3-yl)oxyphenyl]-5-cyclopropyl-1,2,4-oxadiazole

3-[4-(1-benzylsulfonylpyrrolidin-3-yl)oxyphenyl]-5-cyclopropyl-1,2,4-oxadiazole (PubChem CID 91915160) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[4-(1-benzylsulfonylpyrrolidin-3-yl)oxyphenyl]-5-cyclopropyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(1-benzylsulfonylpyrrolidin-3-yl)oxyphenyl]-5-cyclopropyl-1,2,4-oxadiazole
PubChem CID91915160
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name3-[4-(1-benzylsulfonylpyrrolidin-3-yl)oxyphenyl]-5-cyclopropyl-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1ccccc1)N1CCC(Oc2ccc(-c3noc(C4CC4)n3)cc2)C1
InChIInChI=1S/C22H23N3O4S/c26-30(27,15-16-4-2-1-3-5-16)25-13-12-20(14-25)28-19-10-8-17(9-11-19)21-23-22(29-24-21)18-6-7-18/h1-5,8-11,18,20H,6-7,12-15H2
InChIKeyASLSVVFQJSVGBJ-UHFFFAOYSA-N
XLogP3.60
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-benzylsulfonylpyrrolidin-3-yl)oxyphenyl]-5-cyclopropyl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(1-benzylsulfonylpyrrolidin-3-yl)oxyphenyl]-5-cyclopropyl-1,2,4-oxadiazole (CID 91915160) is 3-[4-(1-benzylsulfonylpyrrolidin-3-yl)oxyphenyl]-5-cyclopropyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(1-benzylsulfonylpyrrolidin-3-yl)oxyphenyl]-5-cyclopropyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(1-benzylsulfonylpyrrolidin-3-yl)oxyphenyl]-5-cyclopropyl-1,2,4-oxadiazole is O=S(=O)(Cc1ccccc1)N1CCC(Oc2ccc(-c3noc(C4CC4)n3)cc2)C1.
What is the InChIKey of 3-[4-(1-benzylsulfonylpyrrolidin-3-yl)oxyphenyl]-5-cyclopropyl-1,2,4-oxadiazole?
The InChIKey is ASLSVVFQJSVGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c26-30(27,15-16-4-2-1-3-5-16)25-13-12-20(14-25)28-19-10-8-17(9-11-19)21-23-22(29-24-21)18-6-7-18/h1-5,8-11,18,20H,6-7,12-15H2.
What are the key properties of 3-[4-(1-benzylsulfonylpyrrolidin-3-yl)oxyphenyl]-5-cyclopropyl-1,2,4-oxadiazole?
3-[4-(1-benzylsulfonylpyrrolidin-3-yl)oxyphenyl]-5-cyclopropyl-1,2,4-oxadiazole has a molecular weight of 425.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-benzylsulfonylpyrrolidin-3-yl)oxyphenyl]-5-cyclopropyl-1,2,4-oxadiazole is sourced from PubChem (CID 91915160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).