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

C17H23ClN4O — CID 120956347

IUPAC5-[1-(3-methylphenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1cccc(C2(c3nc(C4CNCCN4C)no3)CC2)c1.Cl
InChIInChI=1S/C17H22N4O.ClH/c1-12-4-3-5-13(10-12)17(6-7-17)16-19-15(20-22-16)14-11-18-8-9-21(14)2;/h3-5,10,14,18H,6-9,11H2,1-2H3;1H
InChIKeyJKIGHVYIWJPQHA-UHFFFAOYSA-N
MW334.85 g/mol
LogP2.46
Rot. Bonds3

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

5-[1-(3-methylphenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120956347) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is 5-[1-(3-methylphenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[1-(3-methylphenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120956347
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name5-[1-(3-methylphenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1cccc(C2(c3nc(C4CNCCN4C)no3)CC2)c1.Cl
InChIInChI=1S/C17H22N4O.ClH/c1-12-4-3-5-13(10-12)17(6-7-17)16-19-15(20-22-16)14-11-18-8-9-21(14)2;/h3-5,10,14,18H,6-9,11H2,1-2H3;1H
InChIKeyJKIGHVYIWJPQHA-UHFFFAOYSA-N
XLogP2.46
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(3-chlorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120956834
5-[1-(4-bromophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120956580
5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958508
5-[1-(2-fluorophenyl)cyclopentyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958308
5-[2-(3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957592
5-(2-iodo-5-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958607
3-(1-methylpiperazin-2-yl)-5-(2-methylquinolin-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960478
3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride
CID 120960436
5-(2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959013
5-(5-methylfuran-2-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957485
3-methyl-N-[2-methyl-1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propyl]benzamide;hydrochloride
CID 120959638
5-(2,3-difluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956485

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-methylphenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[1-(3-methylphenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120956347) is 5-[1-(3-methylphenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[1-(3-methylphenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[1-(3-methylphenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is Cc1cccc(C2(c3nc(C4CNCCN4C)no3)CC2)c1.Cl.
What is the InChIKey of 5-[1-(3-methylphenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is JKIGHVYIWJPQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O.ClH/c1-12-4-3-5-13(10-12)17(6-7-17)16-19-15(20-22-16)14-11-18-8-9-21(14)2;/h3-5,10,14,18H,6-9,11H2,1-2H3;1H.
What are the key properties of 5-[1-(3-methylphenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-[1-(3-methylphenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 334.85 g/mol, XLogP of 2.46, 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)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120956347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).