5-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

C17H23ClN6OS2 — CID 120959312

IUPAC5-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1sc2ncnc(SCCc3nc(C4CNCCN4C)no3)c2c1C.Cl
InChIInChI=1S/C17H22N6OS2.ClH/c1-10-11(2)26-17-14(10)16(19-9-20-17)25-7-4-13-21-15(22-24-13)12-8-18-5-6-23(12)3;/h9,12,18H,4-8H2,1-3H3;1H
InChIKeyUJAVGQNKYQEPJW-UHFFFAOYSA-N
MW427.00 g/mol
LogP3.02
Rot. Bonds5

About 5-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

5-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120959312) has the molecular formula C17H23ClN6OS2 and a molecular weight of 427.00 g/mol. Its IUPAC name is 5-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120959312
Molecular FormulaC17H23ClN6OS2
Molecular Weight427.00 g/mol
Exact Mass426.11
IUPAC Name5-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1sc2ncnc(SCCc3nc(C4CNCCN4C)no3)c2c1C.Cl
InChIInChI=1S/C17H22N6OS2.ClH/c1-10-11(2)26-17-14(10)16(19-9-20-17)25-7-4-13-21-15(22-24-13)12-8-18-5-6-23(12)3;/h9,12,18H,4-8H2,1-3H3;1H
InChIKeyUJAVGQNKYQEPJW-UHFFFAOYSA-N
XLogP3.02
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.00
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride with MolForge

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Related Compounds

3-(1-methylpiperazin-2-yl)-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole;hydrochloride
CID 120961594
1-(2,5-dimethylthiophen-3-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120957465
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone
CID 119472781
5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956845
5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960836
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
5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959984
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959080
5-[2-(3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957592
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120959312) is 5-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is Cc1sc2ncnc(SCCc3nc(C4CNCCN4C)no3)c2c1C.Cl.
What is the InChIKey of 5-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is UJAVGQNKYQEPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6OS2.ClH/c1-10-11(2)26-17-14(10)16(19-9-20-17)25-7-4-13-21-15(22-24-13)12-8-18-5-6-23(12)3;/h9,12,18H,4-8H2,1-3H3;1H.
What are the key properties of 5-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 427.00 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120959312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).