ethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate

C18H24N4O4 — CID 129362734

IUPACethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2noc(-c3cccc(OC)c3)n2)C[C@@H]1C
InChIInChI=1S/C18H24N4O4/c1-4-25-18(23)22-9-8-21(11-13(22)2)12-16-19-17(26-20-16)14-6-5-7-15(10-14)24-3/h5-7,10,13H,4,8-9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyKPCVFGILALKGTJ-ZDUSSCGKSA-N
MW360.41 g/mol
LogP2.41
Rot. Bonds5

About ethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate

ethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 129362734) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID129362734
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Nameethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2noc(-c3cccc(OC)c3)n2)C[C@@H]1C
InChIInChI=1S/C18H24N4O4/c1-4-25-18(23)22-9-8-21(11-13(22)2)12-16-19-17(26-20-16)14-6-5-7-15(10-14)24-3/h5-7,10,13H,4,8-9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyKPCVFGILALKGTJ-ZDUSSCGKSA-N
XLogP2.41
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

1-[4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 3688994
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
ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 159893934
ethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10045540
methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10087118
2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(3-methylpiperazin-1-yl)ethanone
CID 42764952
(3R)-1-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-3-ol
CID 111334093
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone
CID 42764930
1-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 42691863
(3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol
CID 79420529
2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde
CID 115079231
ethyl (2S)-2-(4-chlorophenyl)-2-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]acetate
CID 30737644

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of ethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate (CID 129362734) is ethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for ethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2noc(-c3cccc(OC)c3)n2)C[C@@H]1C.
What is the InChIKey of ethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is KPCVFGILALKGTJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-4-25-18(23)22-9-8-21(11-13(22)2)12-16-19-17(26-20-16)14-6-5-7-15(10-14)24-3/h5-7,10,13H,4,8-9,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate?
ethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 129362734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).