3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole

C16H19N3O — CID 104597587

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(C3Cc4ccccc43)no2)CCCCN1
InChIInChI=1S/C16H19N3O/c1-16(8-4-5-9-17-16)15-18-14(19-20-15)13-10-11-6-2-3-7-12(11)13/h2-3,6-7,13,17H,4-5,8-10H2,1H3
InChIKeyYKVNLVIAASNIGQ-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.75
Rot. Bonds2

About 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole

3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole (PubChem CID 104597587) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole
PubChem CID104597587
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(C3Cc4ccccc43)no2)CCCCN1
InChIInChI=1S/C16H19N3O/c1-16(8-4-5-9-17-16)15-18-14(19-20-15)13-10-11-6-2-3-7-12(11)13/h2-3,6-7,13,17H,4-5,8-10H2,1H3
InChIKeyYKVNLVIAASNIGQ-UHFFFAOYSA-N
XLogP2.75
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole (CID 104597587) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole is CC1(c2nc(C3Cc4ccccc43)no2)CCCCN1.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is YKVNLVIAASNIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-16(8-4-5-9-17-16)15-18-14(19-20-15)13-10-11-6-2-3-7-12(11)13/h2-3,6-7,13,17H,4-5,8-10H2,1H3.
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 269.35 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 104597587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).