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

C24H26ClN5O2 — CID 30664934

IUPAC2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C24H26ClN5O2/c25-21-7-5-19(6-8-21)24-26-22(32-27-24)16-28-11-13-29(14-12-28)17-23(31)30-10-9-18-3-1-2-4-20(18)15-30/h1-8H,9-17H2
InChIKeyPCDIOAXTFYPINK-UHFFFAOYSA-N
MW451.96 g/mol
LogP3.09
Rot. Bonds5

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

2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 30664934) has the molecular formula C24H26ClN5O2 and a molecular weight of 451.96 g/mol. Its IUPAC name is 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID30664934
Molecular FormulaC24H26ClN5O2
Molecular Weight451.96 g/mol
Exact Mass451.18
IUPAC Name2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C24H26ClN5O2/c25-21-7-5-19(6-8-21)24-26-22(32-27-24)16-28-11-13-29(14-12-28)17-23(31)30-10-9-18-3-1-2-4-20(18)15-30/h1-8H,9-17H2
InChIKeyPCDIOAXTFYPINK-UHFFFAOYSA-N
XLogP3.09
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 112808529
[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38143818
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55462296
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 39585952
2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 55488822
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 55502619
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703500
(1-aminocyclopropyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839913
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 55506793
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 31001493
3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanamide
CID 34526668
(1-aminocyclopentyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839925

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 30664934) is 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is PCDIOAXTFYPINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2/c25-21-7-5-19(6-8-21)24-26-22(32-27-24)16-28-11-13-29(14-12-28)17-23(31)30-10-9-18-3-1-2-4-20(18)15-30/h1-8H,9-17H2.
What are the key properties of 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 451.96 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 30664934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).