1-(2,3-dimethylpiperazin-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride

C13H23Cl2N3OS — CID 120572802

IUPAC1-(2,3-dimethylpiperazin-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride
SMILESCCc1nc(CC(=O)N2CCNC(C)C2C)cs1.Cl.Cl
InChIInChI=1S/C13H21N3OS.2ClH/c1-4-12-15-11(8-18-12)7-13(17)16-6-5-14-9(2)10(16)3;;/h8-10,14H,4-7H2,1-3H3;2*1H
InChIKeyAYKXEMPOUSWYNQ-UHFFFAOYSA-N
MW340.32 g/mol
LogP2.30
Rot. Bonds3

About 1-(2,3-dimethylpiperazin-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride

1-(2,3-dimethylpiperazin-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride (PubChem CID 120572802) has the molecular formula C13H23Cl2N3OS and a molecular weight of 340.32 g/mol. Its IUPAC name is 1-(2,3-dimethylpiperazin-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-(2,3-dimethylpiperazin-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride
PubChem CID120572802
Molecular FormulaC13H23Cl2N3OS
Molecular Weight340.32 g/mol
Exact Mass339.09
IUPAC Name1-(2,3-dimethylpiperazin-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride
SMILESCCc1nc(CC(=O)N2CCNC(C)C2C)cs1.Cl.Cl
InChIInChI=1S/C13H21N3OS.2ClH/c1-4-12-15-11(8-18-12)7-13(17)16-6-5-14-9(2)10(16)3;;/h8-10,14H,4-7H2,1-3H3;2*1H
InChIKeyAYKXEMPOUSWYNQ-UHFFFAOYSA-N
XLogP2.30
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylpiperazin-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride?
The IUPAC name of 1-(2,3-dimethylpiperazin-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride (CID 120572802) is 1-(2,3-dimethylpiperazin-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride.
What is the SMILES notation for 1-(2,3-dimethylpiperazin-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride?
The canonical SMILES for 1-(2,3-dimethylpiperazin-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride is CCc1nc(CC(=O)N2CCNC(C)C2C)cs1.Cl.Cl.
What is the InChIKey of 1-(2,3-dimethylpiperazin-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride?
The InChIKey is AYKXEMPOUSWYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS.2ClH/c1-4-12-15-11(8-18-12)7-13(17)16-6-5-14-9(2)10(16)3;;/h8-10,14H,4-7H2,1-3H3;2*1H.
What are the key properties of 1-(2,3-dimethylpiperazin-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride?
1-(2,3-dimethylpiperazin-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride has a molecular weight of 340.32 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylpiperazin-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride is sourced from PubChem (CID 120572802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).