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

C24H24N6O3 — CID 134042332

IUPAC1-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)Cn4ncc(=O)c5ccccc54)CC3)n2)cc1
InChIInChI=1S/C24H24N6O3/c1-17-6-8-18(9-7-17)24-26-22(33-27-24)15-28-10-12-29(13-11-28)23(32)16-30-20-5-3-2-4-19(20)21(31)14-25-30/h2-9,14H,10-13,15-16H2,1H3
InChIKeyVMHBIHNNWYTDQN-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.10
Rot. Bonds5

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

1-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one (PubChem CID 134042332) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 1-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one
PubChem CID134042332
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name1-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)Cn4ncc(=O)c5ccccc54)CC3)n2)cc1
InChIInChI=1S/C24H24N6O3/c1-17-6-8-18(9-7-17)24-26-22(33-27-24)15-28-10-12-29(13-11-28)23(32)16-30-20-5-3-2-4-19(20)21(31)14-25-30/h2-9,14H,10-13,15-16H2,1H3
InChIKeyVMHBIHNNWYTDQN-UHFFFAOYSA-N
XLogP2.10
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]cinnolin-4-one
CID 134051852
10-[2-oxo-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]acridin-9-one
CID 37249746
1-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one
CID 9077285
2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119840001
3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869
1-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one
CID 9092832
4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 24611509
1-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 24614306
1-[2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 134051826
(3-methyl-1-benzothiophen-2-yl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 24611549
3-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 42934980
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone
CID 55791253

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one?
The IUPAC name of 1-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one (CID 134042332) is 1-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one.
What is the SMILES notation for 1-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one?
The canonical SMILES for 1-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one is Cc1ccc(-c2noc(CN3CCN(C(=O)Cn4ncc(=O)c5ccccc54)CC3)n2)cc1.
What is the InChIKey of 1-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one?
The InChIKey is VMHBIHNNWYTDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-17-6-8-18(9-7-17)24-26-22(33-27-24)15-28-10-12-29(13-11-28)23(32)16-30-20-5-3-2-4-19(20)21(31)14-25-30/h2-9,14H,10-13,15-16H2,1H3.
What are the key properties of 1-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one?
1-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one has a molecular weight of 444.50 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one is sourced from PubChem (CID 134042332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).