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

C17H25Cl2N5O2 — CID 120670258

IUPAC2-amino-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;dihydrochloride
SMILESCc1ccc(C(N)C(=O)N2CCN(Cc3noc(C)n3)CC2)cc1.Cl.Cl
InChIInChI=1S/C17H23N5O2.2ClH/c1-12-3-5-14(6-4-12)16(18)17(23)22-9-7-21(8-10-22)11-15-19-13(2)24-20-15;;/h3-6,16H,7-11,18H2,1-2H3;2*1H
InChIKeyLTRSQRNLPXMFCL-UHFFFAOYSA-N
MW402.33 g/mol
LogP1.87
Rot. Bonds4

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

2-amino-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;dihydrochloride (PubChem CID 120670258) has the molecular formula C17H25Cl2N5O2 and a molecular weight of 402.33 g/mol. Its IUPAC name is 2-amino-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;dihydrochloride
PubChem CID120670258
Molecular FormulaC17H25Cl2N5O2
Molecular Weight402.33 g/mol
Exact Mass401.14
IUPAC Name2-amino-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;dihydrochloride
SMILESCc1ccc(C(N)C(=O)N2CCN(Cc3noc(C)n3)CC2)cc1.Cl.Cl
InChIInChI=1S/C17H23N5O2.2ClH/c1-12-3-5-14(6-4-12)16(18)17(23)22-9-7-21(8-10-22)11-15-19-13(2)24-20-15;;/h3-6,16H,7-11,18H2,1-2H3;2*1H
InChIKeyLTRSQRNLPXMFCL-UHFFFAOYSA-N
XLogP1.87
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 106312078
2-amino-2-(4-methylphenyl)-1-(4-propylpiperazin-1-yl)ethanone
CID 106151658
2-amino-2-(4-methylphenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethanone
CID 120669397
2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone
CID 106151029
1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone
CID 106151021
[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone
CID 119066090
[(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 95623376
2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 120668250
1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 42691830
1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 50755604
4-[2-amino-2-(4-methylphenyl)acetyl]-N,N-diethylpiperazine-1-carboxamide
CID 120667255
4-(methylamino)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119881727

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;dihydrochloride?
The IUPAC name of 2-amino-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;dihydrochloride (CID 120670258) is 2-amino-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;dihydrochloride.
What is the SMILES notation for 2-amino-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;dihydrochloride?
The canonical SMILES for 2-amino-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;dihydrochloride is Cc1ccc(C(N)C(=O)N2CCN(Cc3noc(C)n3)CC2)cc1.Cl.Cl.
What is the InChIKey of 2-amino-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;dihydrochloride?
The InChIKey is LTRSQRNLPXMFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.2ClH/c1-12-3-5-14(6-4-12)16(18)17(23)22-9-7-21(8-10-22)11-15-19-13(2)24-20-15;;/h3-6,16H,7-11,18H2,1-2H3;2*1H.
What are the key properties of 2-amino-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;dihydrochloride?
2-amino-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;dihydrochloride has a molecular weight of 402.33 g/mol, XLogP of 1.87, 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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;dihydrochloride is sourced from PubChem (CID 120670258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).