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

C13H19BrCl2N6O — CID 120752650

IUPAC[3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1nc(CN2CCN(c3ccc(Br)cn3)CC2)no1
InChIInChI=1S/C13H17BrN6O.2ClH/c14-10-1-2-12(16-8-10)20-5-3-19(4-6-20)9-11-17-13(7-15)21-18-11;;/h1-2,8H,3-7,9,15H2;2*1H
InChIKeyLGVZBLHOPGLDST-UHFFFAOYSA-N
MW426.15 g/mol
LogP1.85
Rot. Bonds4

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

[3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride (PubChem CID 120752650) has the molecular formula C13H19BrCl2N6O and a molecular weight of 426.15 g/mol. Its IUPAC name is [3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
PubChem CID120752650
Molecular FormulaC13H19BrCl2N6O
Molecular Weight426.15 g/mol
Exact Mass424.02
IUPAC Name[3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1nc(CN2CCN(c3ccc(Br)cn3)CC2)no1
InChIInChI=1S/C13H17BrN6O.2ClH/c14-10-1-2-12(16-8-10)20-5-3-19(4-6-20)9-11-17-13(7-15)21-18-11;;/h1-2,8H,3-7,9,15H2;2*1H
InChIKeyLGVZBLHOPGLDST-UHFFFAOYSA-N
XLogP1.85
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.15
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The IUPAC name of [3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride (CID 120752650) is [3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride.
What is the SMILES notation for [3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The canonical SMILES for [3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride is Cl.Cl.NCc1nc(CN2CCN(c3ccc(Br)cn3)CC2)no1.
What is the InChIKey of [3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The InChIKey is LGVZBLHOPGLDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN6O.2ClH/c14-10-1-2-12(16-8-10)20-5-3-19(4-6-20)9-11-17-13(7-15)21-18-11;;/h1-2,8H,3-7,9,15H2;2*1H.
What are the key properties of [3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
[3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride has a molecular weight of 426.15 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride is sourced from PubChem (CID 120752650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).