1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]cinnolin-4-one

C24H23ClN6O3 — CID 134051852

IUPAC1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]cinnolin-4-one
SMILESO=C(CCn1ncc(=O)c2ccccc21)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C24H23ClN6O3/c25-18-7-5-17(6-8-18)24-27-22(34-28-24)16-29-11-13-30(14-12-29)23(33)9-10-31-20-4-2-1-3-19(20)21(32)15-26-31/h1-8,15H,9-14,16H2
InChIKeyLLMINPFECJFCGN-UHFFFAOYSA-N
MW478.94 g/mol
LogP2.83
Rot. Bonds6

About 1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]cinnolin-4-one

1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]cinnolin-4-one (PubChem CID 134051852) has the molecular formula C24H23ClN6O3 and a molecular weight of 478.94 g/mol. Its IUPAC name is 1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]cinnolin-4-one
PubChem CID134051852
Molecular FormulaC24H23ClN6O3
Molecular Weight478.94 g/mol
Exact Mass478.15
IUPAC Name1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]cinnolin-4-one
SMILESO=C(CCn1ncc(=O)c2ccccc21)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C24H23ClN6O3/c25-18-7-5-17(6-8-18)24-27-22(34-28-24)16-29-11-13-30(14-12-29)23(33)9-10-31-20-4-2-1-3-19(20)21(32)15-26-31/h1-8,15H,9-14,16H2
InChIKeyLLMINPFECJFCGN-UHFFFAOYSA-N
XLogP2.83
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one
CID 134042332
1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione
CID 37085670
2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 55488822
4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1-methylquinolin-2-one
CID 55791321
3-(4-chlorophenoxy)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 55704457
1-(4-chlorophenyl)-4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butane-1,4-dione
CID 134042188
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 39585952
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]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 39586227
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 37085848

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]cinnolin-4-one?
The IUPAC name of 1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]cinnolin-4-one (CID 134051852) is 1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]cinnolin-4-one.
What is the SMILES notation for 1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]cinnolin-4-one?
The canonical SMILES for 1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]cinnolin-4-one is O=C(CCn1ncc(=O)c2ccccc21)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of 1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]cinnolin-4-one?
The InChIKey is LLMINPFECJFCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O3/c25-18-7-5-17(6-8-18)24-27-22(34-28-24)16-29-11-13-30(14-12-29)23(33)9-10-31-20-4-2-1-3-19(20)21(32)15-26-31/h1-8,15H,9-14,16H2.
What are the key properties of 1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]cinnolin-4-one?
1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]cinnolin-4-one has a molecular weight of 478.94 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]cinnolin-4-one is sourced from PubChem (CID 134051852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).