5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

C14H22ClN5O2S — CID 120959080

IUPAC5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1noc(C)c1CSCc1nc(C2CNCCN2C)no1.Cl
InChIInChI=1S/C14H21N5O2S.ClH/c1-9-11(10(2)20-17-9)7-22-8-13-16-14(18-21-13)12-6-15-4-5-19(12)3;/h12,15H,4-8H2,1-3H3;1H
InChIKeyLLHQIYKADYROGR-UHFFFAOYSA-N
MW359.88 g/mol
LogP2.11
Rot. Bonds5

About 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120959080) has the molecular formula C14H22ClN5O2S and a molecular weight of 359.88 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120959080
Molecular FormulaC14H22ClN5O2S
Molecular Weight359.88 g/mol
Exact Mass359.12
IUPAC Name5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1noc(C)c1CSCc1nc(C2CNCCN2C)no1.Cl
InChIInChI=1S/C14H21N5O2S.ClH/c1-9-11(10(2)20-17-9)7-22-8-13-16-14(18-21-13)12-6-15-4-5-19(12)3;/h12,15H,4-8H2,1-3H3;1H
InChIKeyLLHQIYKADYROGR-UHFFFAOYSA-N
XLogP2.11
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride with MolForge

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Related Compounds

5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956845
2-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-morpholin-4-ylethanone;hydrochloride
CID 120961278
3-(1-methylpiperazin-2-yl)-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole;hydrochloride
CID 120960686
5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960836
5-(2-ethoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960102
5-[(4-methoxyphenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959692
5-[(4-ethoxyphenyl)sulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961186
5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956073
5-[(4-methoxyphenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959693
5-[(2,6-dichlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957600
5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958824
5-(2,4-dimethyl-1,3-oxazol-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960763

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120959080) is 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is Cc1noc(C)c1CSCc1nc(C2CNCCN2C)no1.Cl.
What is the InChIKey of 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is LLHQIYKADYROGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S.ClH/c1-9-11(10(2)20-17-9)7-22-8-13-16-14(18-21-13)12-6-15-4-5-19(12)3;/h12,15H,4-8H2,1-3H3;1H.
What are the key properties of 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 359.88 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120959080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).