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

C18H27ClN4O — CID 120956939

IUPAC5-[2-(4-ethylphenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCCc1ccc(C(C)Cc2nc(C3CNCCN3C)no2)cc1.Cl
InChIInChI=1S/C18H26N4O.ClH/c1-4-14-5-7-15(8-6-14)13(2)11-17-20-18(21-23-17)16-12-19-9-10-22(16)3;/h5-8,13,16,19H,4,9-12H2,1-3H3;1H
InChIKeyOMRDUNDFVXATGS-UHFFFAOYSA-N
MW350.89 g/mol
LogP2.98
Rot. Bonds5

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

5-[2-(4-ethylphenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120956939) has the molecular formula C18H27ClN4O and a molecular weight of 350.89 g/mol. Its IUPAC name is 5-[2-(4-ethylphenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[2-(4-ethylphenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120956939
Molecular FormulaC18H27ClN4O
Molecular Weight350.89 g/mol
Exact Mass350.19
IUPAC Name5-[2-(4-ethylphenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCCc1ccc(C(C)Cc2nc(C3CNCCN3C)no2)cc1.Cl
InChIInChI=1S/C18H26N4O.ClH/c1-4-14-5-7-15(8-6-14)13(2)11-17-20-18(21-23-17)16-12-19-9-10-22(16)3;/h5-8,13,16,19H,4,9-12H2,1-3H3;1H
InChIKeyOMRDUNDFVXATGS-UHFFFAOYSA-N
XLogP2.98
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(4-fluorophenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961645
5-[2-(2-fluorophenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956329
3-(1-methylpiperazin-2-yl)-5-[2-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole
CID 120956938
5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956073
3-(1-methylpiperazin-2-yl)-5-[2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-oxadiazole
CID 120957348
5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960505
3-(1-methylpiperazin-2-yl)-5-(2-naphthalen-2-ylethyl)-1,2,4-oxadiazole;hydrochloride
CID 120957131
N-[1-(4-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 120957436
5-[2-(3,4-dichlorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958835
5-[(2-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960648
3-(1-methylpiperazin-2-yl)-5-(2-thiophen-3-ylethyl)-1,2,4-oxadiazole;hydrochloride
CID 120958159
5-(2-ethoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960102

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethylphenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[2-(4-ethylphenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120956939) is 5-[2-(4-ethylphenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[2-(4-ethylphenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[2-(4-ethylphenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is CCc1ccc(C(C)Cc2nc(C3CNCCN3C)no2)cc1.Cl.
What is the InChIKey of 5-[2-(4-ethylphenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is OMRDUNDFVXATGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O.ClH/c1-4-14-5-7-15(8-6-14)13(2)11-17-20-18(21-23-17)16-12-19-9-10-22(16)3;/h5-8,13,16,19H,4,9-12H2,1-3H3;1H.
What are the key properties of 5-[2-(4-ethylphenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-[2-(4-ethylphenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 350.89 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethylphenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120956939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).