3-[[4-(6-bromoquinolin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole

C17H18BrN5O — CID 133342756

IUPAC3-[[4-(6-bromoquinolin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CN2CCN(c3ccnc4ccc(Br)cc34)CC2)no1
InChIInChI=1S/C17H18BrN5O/c1-12-20-17(21-24-12)11-22-6-8-23(9-7-22)16-4-5-19-15-3-2-13(18)10-14(15)16/h2-5,10H,6-9,11H2,1H3
InChIKeyJSJSQNIMYDHXIJ-UHFFFAOYSA-N
MW388.27 g/mol
LogP3.01
Rot. Bonds3

About 3-[[4-(6-bromoquinolin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole

3-[[4-(6-bromoquinolin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 133342756) has the molecular formula C17H18BrN5O and a molecular weight of 388.27 g/mol. Its IUPAC name is 3-[[4-(6-bromoquinolin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-(6-bromoquinolin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID133342756
Molecular FormulaC17H18BrN5O
Molecular Weight388.27 g/mol
Exact Mass387.07
IUPAC Name3-[[4-(6-bromoquinolin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CN2CCN(c3ccnc4ccc(Br)cc34)CC2)no1
InChIInChI=1S/C17H18BrN5O/c1-12-20-17(21-24-12)11-22-6-8-23(9-7-22)16-4-5-19-15-3-2-13(18)10-14(15)16/h2-5,10H,6-9,11H2,1H3
InChIKeyJSJSQNIMYDHXIJ-UHFFFAOYSA-N
XLogP3.01
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(6-bromoquinolin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-(6-bromoquinolin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (CID 133342756) is 3-[[4-(6-bromoquinolin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-(6-bromoquinolin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-(6-bromoquinolin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(CN2CCN(c3ccnc4ccc(Br)cc34)CC2)no1.
What is the InChIKey of 3-[[4-(6-bromoquinolin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is JSJSQNIMYDHXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O/c1-12-20-17(21-24-12)11-22-6-8-23(9-7-22)16-4-5-19-15-3-2-13(18)10-14(15)16/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 3-[[4-(6-bromoquinolin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[4-(6-bromoquinolin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 388.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(6-bromoquinolin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 133342756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).