2-[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride

C13H19Cl3N6O — CID 166485542

IUPAC2-[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride
SMILESCl.Cl.NCCc1nc(-c2cnc(N3CCNCC3)c(Cl)c2)no1
InChIInChI=1S/C13H17ClN6O.2ClH/c14-10-7-9(12-18-11(1-2-15)21-19-12)8-17-13(10)20-5-3-16-4-6-20;;/h7-8,16H,1-6,15H2;2*1H
InChIKeyHQLROISGWMUDAK-UHFFFAOYSA-N
MW381.70 g/mol
LogP1.54
Rot. Bonds4

About 2-[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride

2-[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride (PubChem CID 166485542) has the molecular formula C13H19Cl3N6O and a molecular weight of 381.70 g/mol. Its IUPAC name is 2-[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride.

Molecular Properties

Compound Name2-[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride
PubChem CID166485542
Molecular FormulaC13H19Cl3N6O
Molecular Weight381.70 g/mol
Exact Mass380.07
IUPAC Name2-[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride
SMILESCl.Cl.NCCc1nc(-c2cnc(N3CCNCC3)c(Cl)c2)no1
InChIInChI=1S/C13H17ClN6O.2ClH/c14-10-7-9(12-18-11(1-2-15)21-19-12)8-17-13(10)20-5-3-16-4-6-20;;/h7-8,16H,1-6,15H2;2*1H
InChIKeyHQLROISGWMUDAK-UHFFFAOYSA-N
XLogP1.54
TPSA93.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.70
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride?
The IUPAC name of 2-[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride (CID 166485542) is 2-[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride.
What is the SMILES notation for 2-[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride?
The canonical SMILES for 2-[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride is Cl.Cl.NCCc1nc(-c2cnc(N3CCNCC3)c(Cl)c2)no1.
What is the InChIKey of 2-[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride?
The InChIKey is HQLROISGWMUDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O.2ClH/c14-10-7-9(12-18-11(1-2-15)21-19-12)8-17-13(10)20-5-3-16-4-6-20;;/h7-8,16H,1-6,15H2;2*1H.
What are the key properties of 2-[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride?
2-[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride has a molecular weight of 381.70 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;dihydrochloride is sourced from PubChem (CID 166485542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).