5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole

C23H27N3O3 — CID 25110259

IUPAC5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2nc(-c3cccc(CN4CCCC4)c3)no2)cc1OCC
InChIInChI=1S/C23H27N3O3/c1-3-27-20-11-10-19(15-21(20)28-4-2)23-24-22(25-29-23)18-9-7-8-17(14-18)16-26-12-5-6-13-26/h7-11,14-15H,3-6,12-13,16H2,1-2H3
InChIKeyLSIJIVHBTGPPJG-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.80
Rot. Bonds8

About 5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole

5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 25110259) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
PubChem CID25110259
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2nc(-c3cccc(CN4CCCC4)c3)no2)cc1OCC
InChIInChI=1S/C23H27N3O3/c1-3-27-20-11-10-19(15-21(20)28-4-2)23-24-22(25-29-23)18-9-7-8-17(14-18)16-26-12-5-6-13-26/h7-11,14-15H,3-6,12-13,16H2,1-2H3
InChIKeyLSIJIVHBTGPPJG-UHFFFAOYSA-N
XLogP4.80
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole (CID 25110259) is 5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole is CCOc1ccc(-c2nc(-c3cccc(CN4CCCC4)c3)no2)cc1OCC.
What is the InChIKey of 5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is LSIJIVHBTGPPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-3-27-20-11-10-19(15-21(20)28-4-2)23-24-22(25-29-23)18-9-7-8-17(14-18)16-26-12-5-6-13-26/h7-11,14-15H,3-6,12-13,16H2,1-2H3.
What are the key properties of 5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 393.49 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25110259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).