2-ethylsulfanyl-4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole;trihydrochloride

C13H26Cl3N3S2 — CID 3021515

IUPAC2-ethylsulfanyl-4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole;trihydrochloride
SMILESCCSc1nc(C)c(CCN2CCN(C)CC2)s1.Cl.Cl.Cl
InChIInChI=1S/C13H23N3S2.3ClH/c1-4-17-13-14-11(2)12(18-13)5-6-16-9-7-15(3)8-10-16;;;/h4-10H2,1-3H3;3*1H
InChIKeyORNJVSICVPHWGK-UHFFFAOYSA-N
MW394.87 g/mol
LogP3.62
Rot. Bonds5

About 2-ethylsulfanyl-4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole;trihydrochloride

2-ethylsulfanyl-4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole;trihydrochloride (PubChem CID 3021515) has the molecular formula C13H26Cl3N3S2 and a molecular weight of 394.87 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole;trihydrochloride.

Molecular Properties

Compound Name2-ethylsulfanyl-4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole;trihydrochloride
PubChem CID3021515
Molecular FormulaC13H26Cl3N3S2
Molecular Weight394.87 g/mol
Exact Mass393.06
IUPAC Name2-ethylsulfanyl-4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole;trihydrochloride
SMILESCCSc1nc(C)c(CCN2CCN(C)CC2)s1.Cl.Cl.Cl
InChIInChI=1S/C13H23N3S2.3ClH/c1-4-17-13-14-11(2)12(18-13)5-6-16-9-7-15(3)8-10-16;;;/h4-10H2,1-3H3;3*1H
InChIKeyORNJVSICVPHWGK-UHFFFAOYSA-N
XLogP3.62
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-ethylsulfanyl-4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole;trihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole;trihydrochloride?
The IUPAC name of 2-ethylsulfanyl-4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole;trihydrochloride (CID 3021515) is 2-ethylsulfanyl-4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole;trihydrochloride.
What is the SMILES notation for 2-ethylsulfanyl-4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole;trihydrochloride?
The canonical SMILES for 2-ethylsulfanyl-4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole;trihydrochloride is CCSc1nc(C)c(CCN2CCN(C)CC2)s1.Cl.Cl.Cl.
What is the InChIKey of 2-ethylsulfanyl-4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole;trihydrochloride?
The InChIKey is ORNJVSICVPHWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S2.3ClH/c1-4-17-13-14-11(2)12(18-13)5-6-16-9-7-15(3)8-10-16;;;/h4-10H2,1-3H3;3*1H.
What are the key properties of 2-ethylsulfanyl-4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole;trihydrochloride?
2-ethylsulfanyl-4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole;trihydrochloride has a molecular weight of 394.87 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole;trihydrochloride is sourced from PubChem (CID 3021515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).