2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride

C16H23Cl2N5O2 — CID 119840001

IUPAC2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)CN)CC3)n2)cc1.Cl.Cl
InChIInChI=1S/C16H21N5O2.2ClH/c1-12-2-4-13(5-3-12)16-18-14(23-19-16)11-20-6-8-21(9-7-20)15(22)10-17;;/h2-5H,6-11,17H2,1H3;2*1H
InChIKeyMQMQVMGNPZDTKH-UHFFFAOYSA-N
MW388.30 g/mol
LogP1.49
Rot. Bonds4

About 2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride

2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 119840001) has the molecular formula C16H23Cl2N5O2 and a molecular weight of 388.30 g/mol. Its IUPAC name is 2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
PubChem CID119840001
Molecular FormulaC16H23Cl2N5O2
Molecular Weight388.30 g/mol
Exact Mass387.12
IUPAC Name2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)CN)CC3)n2)cc1.Cl.Cl
InChIInChI=1S/C16H21N5O2.2ClH/c1-12-2-4-13(5-3-12)16-18-14(23-19-16)11-20-6-8-21(9-7-20)15(22)10-17;;/h2-5H,6-11,17H2,1H3;2*1H
InChIKeyMQMQVMGNPZDTKH-UHFFFAOYSA-N
XLogP1.49
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone
CID 55791253
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 31695976
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 30461958
1-(4-chlorophenyl)-4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butane-1,4-dione
CID 134042188
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119840009
(5-amino-2-methylphenyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640919
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 134042328
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 134042190
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703500
(3-aminocyclohexyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839983
2-(2,4-dimethoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 25491608

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride (CID 119840001) is 2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride is Cc1ccc(-c2noc(CN3CCN(C(=O)CN)CC3)n2)cc1.Cl.Cl.
What is the InChIKey of 2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is MQMQVMGNPZDTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2.2ClH/c1-12-2-4-13(5-3-12)16-18-14(23-19-16)11-20-6-8-21(9-7-20)15(22)10-17;;/h2-5H,6-11,17H2,1H3;2*1H.
What are the key properties of 2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride?
2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 388.30 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119840001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).