5-[1-(azetidin-3-yl)ethyl]-3-isoquinolin-1-yl-1,2,4-oxadiazole

C16H16N4O — CID 116682532

IUPAC5-[1-(azetidin-3-yl)ethyl]-3-isoquinolin-1-yl-1,2,4-oxadiazole
SMILESCC(c1nc(-c2nccc3ccccc23)no1)C1CNC1
InChIInChI=1S/C16H16N4O/c1-10(12-8-17-9-12)16-19-15(20-21-16)14-13-5-3-2-4-11(13)6-7-18-14/h2-7,10,12,17H,8-9H2,1H3
InChIKeyKTZLMCQERNYGOC-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.61
Rot. Bonds3

About 5-[1-(azetidin-3-yl)ethyl]-3-isoquinolin-1-yl-1,2,4-oxadiazole

5-[1-(azetidin-3-yl)ethyl]-3-isoquinolin-1-yl-1,2,4-oxadiazole (PubChem CID 116682532) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-[1-(azetidin-3-yl)ethyl]-3-isoquinolin-1-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(azetidin-3-yl)ethyl]-3-isoquinolin-1-yl-1,2,4-oxadiazole
PubChem CID116682532
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name5-[1-(azetidin-3-yl)ethyl]-3-isoquinolin-1-yl-1,2,4-oxadiazole
SMILESCC(c1nc(-c2nccc3ccccc23)no1)C1CNC1
InChIInChI=1S/C16H16N4O/c1-10(12-8-17-9-12)16-19-15(20-21-16)14-13-5-3-2-4-11(13)6-7-18-14/h2-7,10,12,17H,8-9H2,1H3
InChIKeyKTZLMCQERNYGOC-UHFFFAOYSA-N
XLogP2.61
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanol
CID 63949235
1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 63948418
5-[1-(azetidin-3-yl)ethyl]-3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazole
CID 116682642
tert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 126840248
4-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63949082
(2R)-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)morpholine
CID 120834903
3-isoquinolin-1-yl-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
CID 63950701
(2R)-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)morpholine;hydrochloride
CID 120834902
5-[1-(azetidin-3-yl)ethyl]-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
CID 116682489
(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methanol
CID 63947643
N-ethyl-3-isoquinolin-1-yl-1,2,4-oxadiazol-5-amine
CID 63950489
2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 79798411

Frequently Asked Questions

What is the IUPAC name of 5-[1-(azetidin-3-yl)ethyl]-3-isoquinolin-1-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(azetidin-3-yl)ethyl]-3-isoquinolin-1-yl-1,2,4-oxadiazole (CID 116682532) is 5-[1-(azetidin-3-yl)ethyl]-3-isoquinolin-1-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(azetidin-3-yl)ethyl]-3-isoquinolin-1-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(azetidin-3-yl)ethyl]-3-isoquinolin-1-yl-1,2,4-oxadiazole is CC(c1nc(-c2nccc3ccccc23)no1)C1CNC1.
What is the InChIKey of 5-[1-(azetidin-3-yl)ethyl]-3-isoquinolin-1-yl-1,2,4-oxadiazole?
The InChIKey is KTZLMCQERNYGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-10(12-8-17-9-12)16-19-15(20-21-16)14-13-5-3-2-4-11(13)6-7-18-14/h2-7,10,12,17H,8-9H2,1H3.
What are the key properties of 5-[1-(azetidin-3-yl)ethyl]-3-isoquinolin-1-yl-1,2,4-oxadiazole?
5-[1-(azetidin-3-yl)ethyl]-3-isoquinolin-1-yl-1,2,4-oxadiazole has a molecular weight of 280.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(azetidin-3-yl)ethyl]-3-isoquinolin-1-yl-1,2,4-oxadiazole is sourced from PubChem (CID 116682532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).