5-isoquinolin-1-yl-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

C16H17N5O — CID 120961025

IUPAC5-isoquinolin-1-yl-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(-c2nccc3ccccc23)n1
InChIInChI=1S/C16H17N5O/c1-21-9-8-17-10-13(21)15-19-16(22-20-15)14-12-5-3-2-4-11(12)6-7-18-14/h2-7,13,17H,8-10H2,1H3
InChIKeyDAHGMQDWAFHIAK-UHFFFAOYSA-N
MW295.35 g/mol
LogP1.86
Rot. Bonds2

About 5-isoquinolin-1-yl-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

5-isoquinolin-1-yl-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (PubChem CID 120961025) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 5-isoquinolin-1-yl-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-isoquinolin-1-yl-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
PubChem CID120961025
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name5-isoquinolin-1-yl-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(-c2nccc3ccccc23)n1
InChIInChI=1S/C16H17N5O/c1-21-9-8-17-10-13(21)15-19-16(22-20-15)14-12-5-3-2-4-11(12)6-7-18-14/h2-7,13,17H,8-10H2,1H3
InChIKeyDAHGMQDWAFHIAK-UHFFFAOYSA-N
XLogP1.86
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-methylpiperazin-2-yl)-5-(3-propan-2-yloxy-2-pyridinyl)-1,2,4-oxadiazole
CID 120956162
3-(1-methylpiperazin-2-yl)-5-quinolin-8-yl-1,2,4-oxadiazole
CID 120956638
5-(2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959013
5-(2-ethoxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957648
5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960657
5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957632
5-(4-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957626
5-[3-(methoxymethyl)-1-benzofuran-2-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958988
5-(2,3-difluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956485
3-(1-methylpiperazin-2-yl)-5-(2-methylquinolin-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960478
5-[4-(2-methoxyethoxy)-1-phenylpyrazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957059
5-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958991

Frequently Asked Questions

What is the IUPAC name of 5-isoquinolin-1-yl-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-isoquinolin-1-yl-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (CID 120961025) is 5-isoquinolin-1-yl-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-isoquinolin-1-yl-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-isoquinolin-1-yl-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is CN1CCNCC1c1noc(-c2nccc3ccccc23)n1.
What is the InChIKey of 5-isoquinolin-1-yl-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The InChIKey is DAHGMQDWAFHIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-21-9-8-17-10-13(21)15-19-16(22-20-15)14-12-5-3-2-4-11(12)6-7-18-14/h2-7,13,17H,8-10H2,1H3.
What are the key properties of 5-isoquinolin-1-yl-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
5-isoquinolin-1-yl-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole has a molecular weight of 295.35 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isoquinolin-1-yl-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120961025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).