1-[4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one

C21H28N4O4 — CID 3688994

IUPAC1-[4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cccc(-c2nc(CC(=O)N3CCN(C(=O)C(C)(C)C)C(C)C3)no2)c1
InChIInChI=1S/C21H28N4O4/c1-14-13-24(9-10-25(14)20(27)21(2,3)4)18(26)12-17-22-19(29-23-17)15-7-6-8-16(11-15)28-5/h6-8,11,14H,9-10,12-13H2,1-5H3
InChIKeyQQAPHZQKLTUHNL-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.39
Rot. Bonds4

About 1-[4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 3688994) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID3688994
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name1-[4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cccc(-c2nc(CC(=O)N3CCN(C(=O)C(C)(C)C)C(C)C3)no2)c1
InChIInChI=1S/C21H28N4O4/c1-14-13-24(9-10-25(14)20(27)21(2,3)4)18(26)12-17-22-19(29-23-17)15-7-6-8-16(11-15)28-5/h6-8,11,14H,9-10,12-13H2,1-5H3
InChIKeyQQAPHZQKLTUHNL-UHFFFAOYSA-N
XLogP2.39
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7218726
2,2-dimethyl-1-[2-methyl-4-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 3529583
2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(3-methylpiperazin-1-yl)ethanone
CID 42764952
3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 4211921
1-[(2S)-2-methyl-4-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 7201767
2-methyl-1-[2-methyl-4-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]acetyl]piperazin-1-yl]propan-1-one
CID 4031832
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone
CID 42764930
2-methyl-1-[(2S)-2-methyl-4-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 7217068
ethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 129362734
3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]acetyl]piperazin-1-yl]propan-1-one
CID 3439067
2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 4540955
1-[(3R)-4-(2-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone
CID 92518123

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one (CID 3688994) is 1-[4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one is COc1cccc(-c2nc(CC(=O)N3CCN(C(=O)C(C)(C)C)C(C)C3)no2)c1.
What is the InChIKey of 1-[4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is QQAPHZQKLTUHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-14-13-24(9-10-25(14)20(27)21(2,3)4)18(26)12-17-22-19(29-23-17)15-7-6-8-16(11-15)28-5/h6-8,11,14H,9-10,12-13H2,1-5H3.
What are the key properties of 1-[4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 400.48 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 3688994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).