3-naphthalen-1-yl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole

C17H17N3O — CID 62716048

IUPAC3-naphthalen-1-yl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
SMILESc1ccc2c(-c3noc(CC4CCCN4)n3)cccc2c1
InChIInChI=1S/C17H17N3O/c1-2-8-14-12(5-1)6-3-9-15(14)17-19-16(21-20-17)11-13-7-4-10-18-13/h1-3,5-6,8-9,13,18H,4,7,10-11H2
InChIKeyBCFOPXIAHQYYLZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.18
Rot. Bonds3

About 3-naphthalen-1-yl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole

3-naphthalen-1-yl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole (PubChem CID 62716048) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-naphthalen-1-yl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-naphthalen-1-yl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
PubChem CID62716048
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name3-naphthalen-1-yl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
SMILESc1ccc2c(-c3noc(CC4CCCN4)n3)cccc2c1
InChIInChI=1S/C17H17N3O/c1-2-8-14-12(5-1)6-3-9-15(14)17-19-16(21-20-17)11-13-7-4-10-18-13/h1-3,5-6,8-9,13,18H,4,7,10-11H2
InChIKeyBCFOPXIAHQYYLZ-UHFFFAOYSA-N
XLogP3.18
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-naphthalen-1-yl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole (CID 62716048) is 3-naphthalen-1-yl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-naphthalen-1-yl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-naphthalen-1-yl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole is c1ccc2c(-c3noc(CC4CCCN4)n3)cccc2c1.
What is the InChIKey of 3-naphthalen-1-yl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is BCFOPXIAHQYYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-2-8-14-12(5-1)6-3-9-15(14)17-19-16(21-20-17)11-13-7-4-10-18-13/h1-3,5-6,8-9,13,18H,4,7,10-11H2.
What are the key properties of 3-naphthalen-1-yl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
3-naphthalen-1-yl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 279.34 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 62716048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).