5-[(5-bromo-2-methoxyphenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

C15H20BrClN4O2 — CID 120958081

IUPAC5-[(5-bromo-2-methoxyphenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCOc1ccc(Br)cc1Cc1nc(C2CNCCN2C)no1.Cl
InChIInChI=1S/C15H19BrN4O2.ClH/c1-20-6-5-17-9-12(20)15-18-14(22-19-15)8-10-7-11(16)3-4-13(10)21-2;/h3-4,7,12,17H,5-6,8-9H2,1-2H3;1H
InChIKeyLJCVBRBWZXQYCO-UHFFFAOYSA-N
MW403.71 g/mol
LogP2.43
Rot. Bonds4

About 5-[(5-bromo-2-methoxyphenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

5-[(5-bromo-2-methoxyphenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120958081) has the molecular formula C15H20BrClN4O2 and a molecular weight of 403.71 g/mol. Its IUPAC name is 5-[(5-bromo-2-methoxyphenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[(5-bromo-2-methoxyphenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120958081
Molecular FormulaC15H20BrClN4O2
Molecular Weight403.71 g/mol
Exact Mass402.05
IUPAC Name5-[(5-bromo-2-methoxyphenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCOc1ccc(Br)cc1Cc1nc(C2CNCCN2C)no1.Cl
InChIInChI=1S/C15H19BrN4O2.ClH/c1-20-6-5-17-9-12(20)15-18-14(22-19-15)8-10-7-11(16)3-4-13(10)21-2;/h3-4,7,12,17H,5-6,8-9H2,1-2H3;1H
InChIKeyLJCVBRBWZXQYCO-UHFFFAOYSA-N
XLogP2.43
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.71
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(5-bromo-2-methoxyphenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride with MolForge

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Related Compounds

3-(1-methylpiperazin-2-yl)-5-[2-(2,3,4-trimethoxyphenyl)ethyl]-1,2,4-oxadiazole
CID 120960977
5-[(2-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960648
5-[(4-methoxyphenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959692
5-(3-fluoro-4-methoxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959542
5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960836
5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956073
5-[(4-methoxyphenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959693
1-(3-fluoro-4-methoxyphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120956491
5-(4-bromo-2-fluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959492
5-[(2,6-dichlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957600
5-(4-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957626
3-(1-methylpiperazin-2-yl)-5-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120959020

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-methoxyphenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[(5-bromo-2-methoxyphenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120958081) is 5-[(5-bromo-2-methoxyphenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[(5-bromo-2-methoxyphenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[(5-bromo-2-methoxyphenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is COc1ccc(Br)cc1Cc1nc(C2CNCCN2C)no1.Cl.
What is the InChIKey of 5-[(5-bromo-2-methoxyphenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is LJCVBRBWZXQYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O2.ClH/c1-20-6-5-17-9-12(20)15-18-14(22-19-15)8-10-7-11(16)3-4-13(10)21-2;/h3-4,7,12,17H,5-6,8-9H2,1-2H3;1H.
What are the key properties of 5-[(5-bromo-2-methoxyphenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-[(5-bromo-2-methoxyphenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 403.71 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-methoxyphenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120958081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).