5-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole

C16H20FN3O3S — CID 70721306

IUPAC5-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(C2CCCN2S(=O)(=O)Cc2ccc(F)cc2)n1
InChIInChI=1S/C16H20FN3O3S/c1-11(2)15-18-16(23-19-15)14-4-3-9-20(14)24(21,22)10-12-5-7-13(17)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3
InChIKeyMWCGNBWJRKZHEM-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.00
Rot. Bonds5

About 5-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 70721306) has the molecular formula C16H20FN3O3S and a molecular weight of 353.42 g/mol. Its IUPAC name is 5-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID70721306
Molecular FormulaC16H20FN3O3S
Molecular Weight353.42 g/mol
Exact Mass353.12
IUPAC Name5-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(C2CCCN2S(=O)(=O)Cc2ccc(F)cc2)n1
InChIInChI=1S/C16H20FN3O3S/c1-11(2)15-18-16(23-19-15)14-4-3-9-20(14)24(21,22)10-12-5-7-13(17)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3
InChIKeyMWCGNBWJRKZHEM-UHFFFAOYSA-N
XLogP3.00
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 70721306) is 5-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(C2CCCN2S(=O)(=O)Cc2ccc(F)cc2)n1.
What is the InChIKey of 5-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is MWCGNBWJRKZHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3S/c1-11(2)15-18-16(23-19-15)14-4-3-9-20(14)24(21,22)10-12-5-7-13(17)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3.
What are the key properties of 5-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 353.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 70721306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).