methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate

C16H20N4O3 — CID 10087118

IUPACmethyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2noc(-c3cccc(C)c3)n2)CC1
InChIInChI=1S/C16H20N4O3/c1-12-4-3-5-13(10-12)15-17-14(18-23-15)11-19-6-8-20(9-7-19)16(21)22-2/h3-5,10H,6-9,11H2,1-2H3
InChIKeyXLYFXQIHPNLPCB-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.93
Rot. Bonds3

About methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate

methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 10087118) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
PubChem CID10087118
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Namemethyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2noc(-c3cccc(C)c3)n2)CC1
InChIInChI=1S/C16H20N4O3/c1-12-4-3-5-13(10-12)15-17-14(18-23-15)11-19-6-8-20(9-7-19)16(21)22-2/h3-5,10H,6-9,11H2,1-2H3
InChIKeyXLYFXQIHPNLPCB-UHFFFAOYSA-N
XLogP1.93
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carboxylate
CID 47054237
(3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol
CID 79420529
N-(2,5-dichlorophenyl)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-4-carboxamide
CID 50755680
4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid
CID 91120942
[(3R)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 51952788
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 42692089
1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-one
CID 71823766
1-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 42691863
(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061253
ethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 129362734

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate (CID 10087118) is methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2noc(-c3cccc(C)c3)n2)CC1.
What is the InChIKey of methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is XLYFXQIHPNLPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-12-4-3-5-13(10-12)15-17-14(18-23-15)11-19-6-8-20(9-7-19)16(21)22-2/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate?
methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 10087118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).