5-[[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole

C17H24BrN5O2 — CID 133403489

IUPAC5-[[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole
SMILESCCOC(C)c1noc(CN2CCN(c3cc(C)c(Br)cn3)CC2)n1
InChIInChI=1S/C17H24BrN5O2/c1-4-24-13(3)17-20-16(25-21-17)11-22-5-7-23(8-6-22)15-9-12(2)14(18)10-19-15/h9-10,13H,4-8,11H2,1-3H3
InChIKeySINUAPLHKGUWKQ-UHFFFAOYSA-N
MW410.32 g/mol
LogP2.96
Rot. Bonds6

About 5-[[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole

5-[[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole (PubChem CID 133403489) has the molecular formula C17H24BrN5O2 and a molecular weight of 410.32 g/mol. Its IUPAC name is 5-[[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole
PubChem CID133403489
Molecular FormulaC17H24BrN5O2
Molecular Weight410.32 g/mol
Exact Mass409.11
IUPAC Name5-[[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole
SMILESCCOC(C)c1noc(CN2CCN(c3cc(C)c(Br)cn3)CC2)n1
InChIInChI=1S/C17H24BrN5O2/c1-4-24-13(3)17-20-16(25-21-17)11-22-5-7-23(8-6-22)15-9-12(2)14(18)10-19-15/h9-10,13H,4-8,11H2,1-3H3
InChIKeySINUAPLHKGUWKQ-UHFFFAOYSA-N
XLogP2.96
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole (CID 133403489) is 5-[[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole is CCOC(C)c1noc(CN2CCN(c3cc(C)c(Br)cn3)CC2)n1.
What is the InChIKey of 5-[[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole?
The InChIKey is SINUAPLHKGUWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN5O2/c1-4-24-13(3)17-20-16(25-21-17)11-22-5-7-23(8-6-22)15-9-12(2)14(18)10-19-15/h9-10,13H,4-8,11H2,1-3H3.
What are the key properties of 5-[[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole?
5-[[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole has a molecular weight of 410.32 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 133403489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).