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

C14H18Cl2N4O — CID 120956073

IUPAC5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(Cc2ccc(Cl)cc2)n1.Cl
InChIInChI=1S/C14H17ClN4O.ClH/c1-19-7-6-16-9-12(19)14-17-13(20-18-14)8-10-2-4-11(15)5-3-10;/h2-5,12,16H,6-9H2,1H3;1H
InChIKeyPQGXJDUFKSZQBB-UHFFFAOYSA-N
MW329.23 g/mol
LogP2.31
Rot. Bonds3

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

5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120956073) has the molecular formula C14H18Cl2N4O and a molecular weight of 329.23 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120956073
Molecular FormulaC14H18Cl2N4O
Molecular Weight329.23 g/mol
Exact Mass328.09
IUPAC Name5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(Cc2ccc(Cl)cc2)n1.Cl
InChIInChI=1S/C14H17ClN4O.ClH/c1-19-7-6-16-9-12(19)14-17-13(20-18-14)8-10-2-4-11(15)5-3-10;/h2-5,12,16H,6-9H2,1H3;1H
InChIKeyPQGXJDUFKSZQBB-UHFFFAOYSA-N
XLogP2.31
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960648
5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957597
5-[(2,6-dichlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957600
5-[2-(3,4-dichlorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958835
5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960836
5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959419
5-[(2,5-dichlorophenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960201
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
5-[(2,6-dichlorophenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959616
5-[2-(4-ethylphenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956939
3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole
CID 120957256

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120956073) is 5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is CN1CCNCC1c1noc(Cc2ccc(Cl)cc2)n1.Cl.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is PQGXJDUFKSZQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O.ClH/c1-19-7-6-16-9-12(19)14-17-13(20-18-14)8-10-2-4-11(15)5-3-10;/h2-5,12,16H,6-9H2,1H3;1H.
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 329.23 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120956073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).