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

C12H18ClN5OS — CID 120961594

IUPAC3-(1-methylpiperazin-2-yl)-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(CCc2cscn2)n1.Cl
InChIInChI=1S/C12H17N5OS.ClH/c1-17-5-4-13-6-10(17)12-15-11(18-16-12)3-2-9-7-19-8-14-9;/h7-8,10,13H,2-6H2,1H3;1H
InChIKeyKVSWUKZXCPBBLQ-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.31
Rot. Bonds4

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

3-(1-methylpiperazin-2-yl)-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 120961594) has the molecular formula C12H18ClN5OS and a molecular weight of 315.83 g/mol. Its IUPAC name is 3-(1-methylpiperazin-2-yl)-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(1-methylpiperazin-2-yl)-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID120961594
Molecular FormulaC12H18ClN5OS
Molecular Weight315.83 g/mol
Exact Mass315.09
IUPAC Name3-(1-methylpiperazin-2-yl)-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(CCc2cscn2)n1.Cl
InChIInChI=1S/C12H17N5OS.ClH/c1-17-5-4-13-6-10(17)12-15-11(18-16-12)3-2-9-7-19-8-14-9;/h7-8,10,13H,2-6H2,1H3;1H
InChIKeyKVSWUKZXCPBBLQ-UHFFFAOYSA-N
XLogP1.31
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-methylpiperazin-2-yl)-5-(2-thiophen-3-ylethyl)-1,2,4-oxadiazole;hydrochloride
CID 120958159
5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956845
5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959984
5-(2-ethoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960102
5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960505
5-[(4-methoxyphenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959692
3-(1-methylpiperazin-2-yl)-5-(2-naphthalen-2-ylethyl)-1,2,4-oxadiazole;hydrochloride
CID 120957131
5-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958372
5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960836
5-[2-(3,4-dichlorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958835
3-(1-methylpiperazin-2-yl)-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole;hydrochloride
CID 120960686
3-(1-methylpiperazin-2-yl)-5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,2,4-oxadiazole
CID 120960405

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole;hydrochloride (CID 120961594) is 3-(1-methylpiperazin-2-yl)-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(1-methylpiperazin-2-yl)-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(1-methylpiperazin-2-yl)-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole;hydrochloride is CN1CCNCC1c1noc(CCc2cscn2)n1.Cl.
What is the InChIKey of 3-(1-methylpiperazin-2-yl)-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is KVSWUKZXCPBBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS.ClH/c1-17-5-4-13-6-10(17)12-15-11(18-16-12)3-2-9-7-19-8-14-9;/h7-8,10,13H,2-6H2,1H3;1H.
What are the key properties of 3-(1-methylpiperazin-2-yl)-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole;hydrochloride?
3-(1-methylpiperazin-2-yl)-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 315.83 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperazin-2-yl)-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120961594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).