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

C16H23ClN4O — CID 120958508

IUPAC5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1cccc(C(C)c2nc(C3CNCCN3C)no2)c1.Cl
InChIInChI=1S/C16H22N4O.ClH/c1-11-5-4-6-13(9-11)12(2)16-18-15(19-21-16)14-10-17-7-8-20(14)3;/h4-6,9,12,14,17H,7-8,10H2,1-3H3;1H
InChIKeyNSECLBORJKIXGQ-UHFFFAOYSA-N
MW322.84 g/mol
LogP2.53
Rot. Bonds3

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

5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120958508) has the molecular formula C16H23ClN4O and a molecular weight of 322.84 g/mol. Its IUPAC name is 5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120958508
Molecular FormulaC16H23ClN4O
Molecular Weight322.84 g/mol
Exact Mass322.16
IUPAC Name5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1cccc(C(C)c2nc(C3CNCCN3C)no2)c1.Cl
InChIInChI=1S/C16H22N4O.ClH/c1-11-5-4-6-13(9-11)12(2)16-18-15(19-21-16)14-10-17-7-8-20(14)3;/h4-6,9,12,14,17H,7-8,10H2,1-3H3;1H
InChIKeyNSECLBORJKIXGQ-UHFFFAOYSA-N
XLogP2.53
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(3-fluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961479
3-(1-methylpiperazin-2-yl)-5-(1-pyridin-3-ylethyl)-1,2,4-oxadiazole;hydrochloride
CID 120957055
3-methyl-N-[2-methyl-1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propyl]benzamide;hydrochloride
CID 120959638
3-(1-methylpiperazin-2-yl)-5-[1-(3-propan-2-ylphenoxy)ethyl]-1,2,4-oxadiazole
CID 120960367
1-(3-chlorophenyl)-N,N-dimethyl-1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120961508
5-[1-(3-methylphenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956347
3-(1-methylpiperazin-2-yl)-5-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole
CID 120958589
[1-(3-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea;hydrochloride
CID 120960084
3-(1-methylpiperazin-2-yl)-5-[1-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole;hydrochloride
CID 120960732
5-[ethoxy(phenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958661
3-(1-methylpiperazin-2-yl)-5-(1-methylsulfanylethyl)-1,2,4-oxadiazole
CID 120957974
5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958667

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120958508) is 5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is Cc1cccc(C(C)c2nc(C3CNCCN3C)no2)c1.Cl.
What is the InChIKey of 5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is NSECLBORJKIXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.ClH/c1-11-5-4-6-13(9-11)12(2)16-18-15(19-21-16)14-10-17-7-8-20(14)3;/h4-6,9,12,14,17H,7-8,10H2,1-3H3;1H.
What are the key properties of 5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 322.84 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120958508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).