1-[1-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone

C19H23N5O2 — CID 120957372

IUPAC1-[1-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1Cc1nc(C2CNCCN2C)no1
InChIInChI=1S/C19H23N5O2/c1-13(25)24-9-7-14-5-3-4-6-15(14)16(24)11-18-21-19(22-26-18)17-12-20-8-10-23(17)2/h3-7,9,16-17,20H,8,10-12H2,1-2H3
InChIKeySTYAJEZJDSPNKN-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.76
Rot. Bonds3

About 1-[1-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone

1-[1-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone (PubChem CID 120957372) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-[1-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone
PubChem CID120957372
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name1-[1-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1Cc1nc(C2CNCCN2C)no1
InChIInChI=1S/C19H23N5O2/c1-13(25)24-9-7-14-5-3-4-6-15(14)16(24)11-18-21-19(22-26-18)17-12-20-8-10-23(17)2/h3-7,9,16-17,20H,8,10-12H2,1-2H3
InChIKeySTYAJEZJDSPNKN-UHFFFAOYSA-N
XLogP1.76
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide;hydrochloride
CID 120956861
1-[3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 120958379
1-[1-[[3-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone
CID 154841375
1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone
CID 120958485
4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride
CID 120959598
5-[2-(2-fluorophenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956329
4-methoxy-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 120956782
4-fluoro-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride
CID 120956345
N-[1-(4-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 120957436
5-[(2-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960648
5-[(2-ethylphenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960641
1-(3-fluoro-4-methoxyphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120956491

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[1-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone (CID 120957372) is 1-[1-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[1-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[1-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone is CC(=O)N1C=Cc2ccccc2C1Cc1nc(C2CNCCN2C)no1.
What is the InChIKey of 1-[1-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone?
The InChIKey is STYAJEZJDSPNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-13(25)24-9-7-14-5-3-4-6-15(14)16(24)11-18-21-19(22-26-18)17-12-20-8-10-23(17)2/h3-7,9,16-17,20H,8,10-12H2,1-2H3.
What are the key properties of 1-[1-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone?
1-[1-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone has a molecular weight of 353.43 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 120957372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).