1-(2,3-dimethylpiperazin-1-yl)-2-(5-methylthiophen-2-yl)ethanone;hydrochloride

C13H21ClN2OS — CID 120572529

IUPAC1-(2,3-dimethylpiperazin-1-yl)-2-(5-methylthiophen-2-yl)ethanone;hydrochloride
SMILESCc1ccc(CC(=O)N2CCNC(C)C2C)s1.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-9-4-5-12(17-9)8-13(16)15-7-6-14-10(2)11(15)3;/h4-5,10-11,14H,6-8H2,1-3H3;1H
InChIKeyDSIMXRIKEHYSTO-UHFFFAOYSA-N
MW288.84 g/mol
LogP2.23
Rot. Bonds2

About 1-(2,3-dimethylpiperazin-1-yl)-2-(5-methylthiophen-2-yl)ethanone;hydrochloride

1-(2,3-dimethylpiperazin-1-yl)-2-(5-methylthiophen-2-yl)ethanone;hydrochloride (PubChem CID 120572529) has the molecular formula C13H21ClN2OS and a molecular weight of 288.84 g/mol. Its IUPAC name is 1-(2,3-dimethylpiperazin-1-yl)-2-(5-methylthiophen-2-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dimethylpiperazin-1-yl)-2-(5-methylthiophen-2-yl)ethanone;hydrochloride
PubChem CID120572529
Molecular FormulaC13H21ClN2OS
Molecular Weight288.84 g/mol
Exact Mass288.11
IUPAC Name1-(2,3-dimethylpiperazin-1-yl)-2-(5-methylthiophen-2-yl)ethanone;hydrochloride
SMILESCc1ccc(CC(=O)N2CCNC(C)C2C)s1.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-9-4-5-12(17-9)8-13(16)15-7-6-14-10(2)11(15)3;/h4-5,10-11,14H,6-8H2,1-3H3;1H
InChIKeyDSIMXRIKEHYSTO-UHFFFAOYSA-N
XLogP2.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylpiperazin-1-yl)-2-(5-methylthiophen-2-yl)ethanone;hydrochloride?
The IUPAC name of 1-(2,3-dimethylpiperazin-1-yl)-2-(5-methylthiophen-2-yl)ethanone;hydrochloride (CID 120572529) is 1-(2,3-dimethylpiperazin-1-yl)-2-(5-methylthiophen-2-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-(2,3-dimethylpiperazin-1-yl)-2-(5-methylthiophen-2-yl)ethanone;hydrochloride?
The canonical SMILES for 1-(2,3-dimethylpiperazin-1-yl)-2-(5-methylthiophen-2-yl)ethanone;hydrochloride is Cc1ccc(CC(=O)N2CCNC(C)C2C)s1.Cl.
What is the InChIKey of 1-(2,3-dimethylpiperazin-1-yl)-2-(5-methylthiophen-2-yl)ethanone;hydrochloride?
The InChIKey is DSIMXRIKEHYSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS.ClH/c1-9-4-5-12(17-9)8-13(16)15-7-6-14-10(2)11(15)3;/h4-5,10-11,14H,6-8H2,1-3H3;1H.
What are the key properties of 1-(2,3-dimethylpiperazin-1-yl)-2-(5-methylthiophen-2-yl)ethanone;hydrochloride?
1-(2,3-dimethylpiperazin-1-yl)-2-(5-methylthiophen-2-yl)ethanone;hydrochloride has a molecular weight of 288.84 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylpiperazin-1-yl)-2-(5-methylthiophen-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 120572529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).