2-[4-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine

C15H15N5O — CID 107496230

IUPAC2-[4-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
SMILESNCCn1cnc(-c2nc(C3Cc4ccccc43)no2)c1
InChIInChI=1S/C15H15N5O/c16-5-6-20-8-13(17-9-20)15-18-14(19-21-15)12-7-10-3-1-2-4-11(10)12/h1-4,8-9,12H,5-7,16H2
InChIKeyLQROWUNRSZJVDR-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.58
Rot. Bonds4

About 2-[4-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine

2-[4-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine (PubChem CID 107496230) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[4-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
PubChem CID107496230
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name2-[4-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
SMILESNCCn1cnc(-c2nc(C3Cc4ccccc43)no2)c1
InChIInChI=1S/C15H15N5O/c16-5-6-20-8-13(17-9-20)15-18-14(19-21-15)12-7-10-3-1-2-4-11(10)12/h1-4,8-9,12H,5-7,16H2
InChIKeyLQROWUNRSZJVDR-UHFFFAOYSA-N
XLogP1.58
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine?
The IUPAC name of 2-[4-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine (CID 107496230) is 2-[4-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine?
The canonical SMILES for 2-[4-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine is NCCn1cnc(-c2nc(C3Cc4ccccc43)no2)c1.
What is the InChIKey of 2-[4-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine?
The InChIKey is LQROWUNRSZJVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O/c16-5-6-20-8-13(17-9-20)15-18-14(19-21-15)12-7-10-3-1-2-4-11(10)12/h1-4,8-9,12H,5-7,16H2.
What are the key properties of 2-[4-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine?
2-[4-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine has a molecular weight of 281.32 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine is sourced from PubChem (CID 107496230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).