1-[4-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C20H28N4O4 — CID 86928556

IUPAC1-[4-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(-c2noc(CN3CCN(C(=O)C(C)(C)C)CC3)n2)c(OC)c1
InChIInChI=1S/C20H28N4O4/c1-20(2,3)19(25)24-10-8-23(9-11-24)13-17-21-18(22-28-17)15-7-6-14(26-4)12-16(15)27-5/h6-7,12H,8-11,13H2,1-5H3
InChIKeyWEZXMGAYLCPBSP-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.44
Rot. Bonds5

About 1-[4-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 86928556) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 1-[4-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID86928556
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name1-[4-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(-c2noc(CN3CCN(C(=O)C(C)(C)C)CC3)n2)c(OC)c1
InChIInChI=1S/C20H28N4O4/c1-20(2,3)19(25)24-10-8-23(9-11-24)13-17-21-18(22-28-17)15-7-6-14(26-4)12-16(15)27-5/h6-7,12H,8-11,13H2,1-5H3
InChIKeyWEZXMGAYLCPBSP-UHFFFAOYSA-N
XLogP2.44
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,4-dimethoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 25491608
3-(2,5-dimethoxyphenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 37091333
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-tert-butylbenzoate
CID 55390781
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 17481191
[4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55627344
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butan-1-one
CID 39686604
5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 30986503
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 26113719
(2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one
CID 119839906
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline
CID 51252631
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohexanecarboxylate
CID 9416190
(3,5-dimethoxyphenyl)-[4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 86928388

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 86928556) is 1-[4-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is COc1ccc(-c2noc(CN3CCN(C(=O)C(C)(C)C)CC3)n2)c(OC)c1.
What is the InChIKey of 1-[4-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is WEZXMGAYLCPBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-20(2,3)19(25)24-10-8-23(9-11-24)13-17-21-18(22-28-17)15-7-6-14(26-4)12-16(15)27-5/h6-7,12H,8-11,13H2,1-5H3.
What are the key properties of 1-[4-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 388.47 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 86928556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).