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

C14H17BrN4O — CID 120957282

IUPAC5-(4-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCc1cc(Br)ccc1-c1nc(C2CNCCN2C)no1
InChIInChI=1S/C14H17BrN4O/c1-9-7-10(15)3-4-11(9)14-17-13(18-20-14)12-8-16-5-6-19(12)2/h3-4,7,12,16H,5-6,8H2,1-2H3
InChIKeyPZAGDCRLWXWPEI-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.38
Rot. Bonds2

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

5-(4-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (PubChem CID 120957282) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 5-(4-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
PubChem CID120957282
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name5-(4-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCc1cc(Br)ccc1-c1nc(C2CNCCN2C)no1
InChIInChI=1S/C14H17BrN4O/c1-9-7-10(15)3-4-11(9)14-17-13(18-20-14)12-8-16-5-6-19(12)2/h3-4,7,12,16H,5-6,8H2,1-2H3
InChIKeyPZAGDCRLWXWPEI-UHFFFAOYSA-N
XLogP2.38
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-bromo-2-fluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959492
5-(2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959013
5-(4-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957626
5-(3-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960185
5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960657
5-(2-iodo-5-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958607
5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961519
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
3-(1-methylpiperazin-2-yl)-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
CID 120957284
5-(2,3-difluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956485
5-(5-bromofuran-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960131

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (CID 120957282) is 5-(4-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is Cc1cc(Br)ccc1-c1nc(C2CNCCN2C)no1.
What is the InChIKey of 5-(4-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The InChIKey is PZAGDCRLWXWPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-9-7-10(15)3-4-11(9)14-17-13(18-20-14)12-8-16-5-6-19(12)2/h3-4,7,12,16H,5-6,8H2,1-2H3.
What are the key properties of 5-(4-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
5-(4-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole has a molecular weight of 337.22 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120957282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).