5-[(4-ethoxyphenyl)sulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

C16H23ClN4O2S — CID 120961186

IUPAC5-[(4-ethoxyphenyl)sulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCCOc1ccc(SCc2nc(C3CNCCN3C)no2)cc1.Cl
InChIInChI=1S/C16H22N4O2S.ClH/c1-3-21-12-4-6-13(7-5-12)23-11-15-18-16(19-22-15)14-10-17-8-9-20(14)2;/h4-7,14,17H,3,8-11H2,1-2H3;1H
InChIKeyJIHBPAZOGDRRPT-UHFFFAOYSA-N
MW370.91 g/mol
LogP2.76
Rot. Bonds6

About 5-[(4-ethoxyphenyl)sulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

5-[(4-ethoxyphenyl)sulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120961186) has the molecular formula C16H23ClN4O2S and a molecular weight of 370.91 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)sulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)sulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120961186
Molecular FormulaC16H23ClN4O2S
Molecular Weight370.91 g/mol
Exact Mass370.12
IUPAC Name5-[(4-ethoxyphenyl)sulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCCOc1ccc(SCc2nc(C3CNCCN3C)no2)cc1.Cl
InChIInChI=1S/C16H22N4O2S.ClH/c1-3-21-12-4-6-13(7-5-12)23-11-15-18-16(19-22-15)14-10-17-8-9-20(14)2;/h4-7,14,17H,3,8-11H2,1-2H3;1H
InChIKeyJIHBPAZOGDRRPT-UHFFFAOYSA-N
XLogP2.76
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.91
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-methoxyphenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959692
5-[(4-methoxyphenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959693
1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone
CID 120958485
5-(2-ethoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960102
4-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethoxy]benzamide;hydrochloride
CID 120961454
5-ethyl-3-[[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-1,2,4-oxadiazole
CID 120956190
5-[(2,6-dichlorophenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959616
5-[(3-fluorophenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959053
3-(1-methylpiperazin-2-yl)-5-(2-naphthalen-2-ylethyl)-1,2,4-oxadiazole;hydrochloride
CID 120957131
7-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one
CID 120957544
5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960836
5-[(2-ethylphenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960641

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyphenyl)sulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[(4-ethoxyphenyl)sulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120961186) is 5-[(4-ethoxyphenyl)sulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[(4-ethoxyphenyl)sulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[(4-ethoxyphenyl)sulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is CCOc1ccc(SCc2nc(C3CNCCN3C)no2)cc1.Cl.
What is the InChIKey of 5-[(4-ethoxyphenyl)sulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is JIHBPAZOGDRRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S.ClH/c1-3-21-12-4-6-13(7-5-12)23-11-15-18-16(19-22-15)14-10-17-8-9-20(14)2;/h4-7,14,17H,3,8-11H2,1-2H3;1H.
What are the key properties of 5-[(4-ethoxyphenyl)sulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-[(4-ethoxyphenyl)sulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 370.91 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)sulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120961186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).