5-[2-[(2-methylphenyl)methoxy]phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

C21H25ClN4O2 — CID 120961282

IUPAC5-[2-[(2-methylphenyl)methoxy]phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1ccccc1COc1ccccc1-c1nc(C2CNCCN2C)no1.Cl
InChIInChI=1S/C21H24N4O2.ClH/c1-15-7-3-4-8-16(15)14-26-19-10-6-5-9-17(19)21-23-20(24-27-21)18-13-22-11-12-25(18)2;/h3-10,18,22H,11-14H2,1-2H3;1H
InChIKeyMKJLLZKDFUNDMK-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.62
Rot. Bonds5

About 5-[2-[(2-methylphenyl)methoxy]phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

5-[2-[(2-methylphenyl)methoxy]phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120961282) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 5-[2-[(2-methylphenyl)methoxy]phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[2-[(2-methylphenyl)methoxy]phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120961282
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name5-[2-[(2-methylphenyl)methoxy]phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1ccccc1COc1ccccc1-c1nc(C2CNCCN2C)no1.Cl
InChIInChI=1S/C21H24N4O2.ClH/c1-15-7-3-4-8-16(15)14-26-19-10-6-5-9-17(19)21-23-20(24-27-21)18-13-22-11-12-25(18)2;/h3-10,18,22H,11-14H2,1-2H3;1H
InChIKeyMKJLLZKDFUNDMK-UHFFFAOYSA-N
XLogP3.62
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(2-methylphenyl)methoxy]phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride with MolForge

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Related Compounds

5-(2-ethoxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957648
5-(2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959013
3-(1-methylpiperazin-2-yl)-5-[2-(2-phenoxyethoxy)phenyl]-1,2,4-oxadiazole
CID 120959055
5-[(2-ethylphenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960641
5-(2,3-difluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956485
5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960657
5-(3-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960185
3-(1-methylpiperazin-2-yl)-5-(2-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120957007
3-(1-methylpiperazin-2-yl)-5-quinolin-8-yl-1,2,4-oxadiazole
CID 120956638
3-(1-methylpiperazin-2-yl)-5-(2-methylquinolin-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960478
3-(1-methylpiperazin-2-yl)-5-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120959020
5-(3-methyl-1-phenylpyrazol-4-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958592

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-methylphenyl)methoxy]phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[2-[(2-methylphenyl)methoxy]phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120961282) is 5-[2-[(2-methylphenyl)methoxy]phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[2-[(2-methylphenyl)methoxy]phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[2-[(2-methylphenyl)methoxy]phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is Cc1ccccc1COc1ccccc1-c1nc(C2CNCCN2C)no1.Cl.
What is the InChIKey of 5-[2-[(2-methylphenyl)methoxy]phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is MKJLLZKDFUNDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.ClH/c1-15-7-3-4-8-16(15)14-26-19-10-6-5-9-17(19)21-23-20(24-27-21)18-13-22-11-12-25(18)2;/h3-10,18,22H,11-14H2,1-2H3;1H.
What are the key properties of 5-[2-[(2-methylphenyl)methoxy]phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-[2-[(2-methylphenyl)methoxy]phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 400.91 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-methylphenyl)methoxy]phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120961282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).