3-(oxan-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole

C16H19N3O2 — CID 104559129

IUPAC3-(oxan-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
SMILESc1cc2c(c(-c3nc(C4CCCOC4)no3)c1)CCNC2
InChIInChI=1S/C16H19N3O2/c1-3-11-9-17-7-6-13(11)14(5-1)16-18-15(19-21-16)12-4-2-8-20-10-12/h1,3,5,12,17H,2,4,6-10H2
InChIKeyAPFMWDXLZSGXQF-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.28
Rot. Bonds2

About 3-(oxan-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole

3-(oxan-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole (PubChem CID 104559129) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-(oxan-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(oxan-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
PubChem CID104559129
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-(oxan-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
SMILESc1cc2c(c(-c3nc(C4CCCOC4)no3)c1)CCNC2
InChIInChI=1S/C16H19N3O2/c1-3-11-9-17-7-6-13(11)14(5-1)16-18-15(19-21-16)12-4-2-8-20-10-12/h1,3,5,12,17H,2,4,6-10H2
InChIKeyAPFMWDXLZSGXQF-UHFFFAOYSA-N
XLogP2.28
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(oxolan-2-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 104559126
2-amino-6-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136712744
3-tert-butyl-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 104559097
3-[cyclopropyl(methoxy)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 116703411
5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole-3-carboxamide
CID 102790355
2-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104826903
N,N-dimethyl-1-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 104559134
3-(1-methoxypropyl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 116701672
3-(4-bromothiophen-2-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 104559114
3-(oxolan-3-yl)-5-[2-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole
CID 72902790
5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 104559526
1-[2-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone
CID 97434052

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(oxan-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole (CID 104559129) is 3-(oxan-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(oxan-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(oxan-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole is c1cc2c(c(-c3nc(C4CCCOC4)no3)c1)CCNC2.
What is the InChIKey of 3-(oxan-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole?
The InChIKey is APFMWDXLZSGXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-11-9-17-7-6-13(11)14(5-1)16-18-15(19-21-16)12-4-2-8-20-10-12/h1,3,5,12,17H,2,4,6-10H2.
What are the key properties of 3-(oxan-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole?
3-(oxan-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole has a molecular weight of 285.35 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 104559129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).