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

C12H17Cl3N6O — CID 166485557

IUPAC[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1nc(-c2cnc(N3CCNCC3)c(Cl)c2)no1
InChIInChI=1S/C12H15ClN6O.2ClH/c13-9-5-8(11-17-10(6-14)20-18-11)7-16-12(9)19-3-1-15-2-4-19;;/h5,7,15H,1-4,6,14H2;2*1H
InChIKeyHTNUPQXPJDICDG-UHFFFAOYSA-N
MW367.67 g/mol
LogP1.50
Rot. Bonds3

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

[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride (PubChem CID 166485557) has the molecular formula C12H17Cl3N6O and a molecular weight of 367.67 g/mol. Its IUPAC name is [3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
PubChem CID166485557
Molecular FormulaC12H17Cl3N6O
Molecular Weight367.67 g/mol
Exact Mass366.05
IUPAC Name[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1nc(-c2cnc(N3CCNCC3)c(Cl)c2)no1
InChIInChI=1S/C12H15ClN6O.2ClH/c13-9-5-8(11-17-10(6-14)20-18-11)7-16-12(9)19-3-1-15-2-4-19;;/h5,7,15H,1-4,6,14H2;2*1H
InChIKeyHTNUPQXPJDICDG-UHFFFAOYSA-N
XLogP1.50
TPSA93.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.67
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The IUPAC name of [3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride (CID 166485557) is [3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride.
What is the SMILES notation for [3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The canonical SMILES for [3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride is Cl.Cl.NCc1nc(-c2cnc(N3CCNCC3)c(Cl)c2)no1.
What is the InChIKey of [3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The InChIKey is HTNUPQXPJDICDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6O.2ClH/c13-9-5-8(11-17-10(6-14)20-18-11)7-16-12(9)19-3-1-15-2-4-19;;/h5,7,15H,1-4,6,14H2;2*1H.
What are the key properties of [3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
[3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride has a molecular weight of 367.67 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride is sourced from PubChem (CID 166485557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).