5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

C13H15BrN4O — CID 120960657

IUPAC5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(-c2ccccc2Br)n1
InChIInChI=1S/C13H15BrN4O/c1-18-7-6-15-8-11(18)12-16-13(19-17-12)9-4-2-3-5-10(9)14/h2-5,11,15H,6-8H2,1H3
InChIKeyAJEWSSHVWDPGGZ-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.08
Rot. Bonds2

About 5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (PubChem CID 120960657) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
PubChem CID120960657
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(-c2ccccc2Br)n1
InChIInChI=1S/C13H15BrN4O/c1-18-7-6-15-8-11(18)12-16-13(19-17-12)9-4-2-3-5-10(9)14/h2-5,11,15H,6-8H2,1H3
InChIKeyAJEWSSHVWDPGGZ-UHFFFAOYSA-N
XLogP2.08
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960185
5-(2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959013
5-(2,3-difluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956485
5-(4-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957626
5-(2-ethoxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957648
3-(1-methylpiperazin-2-yl)-5-(2-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120957007
5-(4-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957282
3-(1-methylpiperazin-2-yl)-5-quinolin-8-yl-1,2,4-oxadiazole
CID 120956638
5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961519
5-(4-bromo-2-fluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959492
5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961518
5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957632

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (CID 120960657) is 5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is CN1CCNCC1c1noc(-c2ccccc2Br)n1.
What is the InChIKey of 5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The InChIKey is AJEWSSHVWDPGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-18-7-6-15-8-11(18)12-16-13(19-17-12)9-4-2-3-5-10(9)14/h2-5,11,15H,6-8H2,1H3.
What are the key properties of 5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole has a molecular weight of 323.19 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120960657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).