4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride

C18H32Cl3N3O2S2 — CID 24842207

IUPAC4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride
SMILESCSc1nc(C)c(CCN2CCN(c3ccccc3C)CC2)s1.Cl.Cl.Cl.O.O
InChIInChI=1S/C18H25N3S2.3ClH.2H2O/c1-14-6-4-5-7-16(14)21-12-10-20(11-13-21)9-8-17-15(2)19-18(22-3)23-17;;;;;/h4-7H,8-13H2,1-3H3;3*1H;2*1H2
InChIKeyXNHYUOMLQGLCAS-UHFFFAOYSA-N
MW492.97 g/mol
LogP3.46
Rot. Bonds5

About 4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride

4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride (PubChem CID 24842207) has the molecular formula C18H32Cl3N3O2S2 and a molecular weight of 492.97 g/mol. Its IUPAC name is 4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride.

Molecular Properties

Compound Name4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride
PubChem CID24842207
Molecular FormulaC18H32Cl3N3O2S2
Molecular Weight492.97 g/mol
Exact Mass491.10
IUPAC Name4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride
SMILESCSc1nc(C)c(CCN2CCN(c3ccccc3C)CC2)s1.Cl.Cl.Cl.O.O
InChIInChI=1S/C18H25N3S2.3ClH.2H2O/c1-14-6-4-5-7-16(14)21-12-10-20(11-13-21)9-8-17-15(2)19-18(22-3)23-17;;;;;/h4-7H,8-13H2,1-3H3;3*1H;2*1H2
InChIKeyXNHYUOMLQGLCAS-UHFFFAOYSA-N
XLogP3.46
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.97
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride?
The IUPAC name of 4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride (CID 24842207) is 4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride.
What is the SMILES notation for 4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride?
The canonical SMILES for 4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride is CSc1nc(C)c(CCN2CCN(c3ccccc3C)CC2)s1.Cl.Cl.Cl.O.O.
What is the InChIKey of 4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride?
The InChIKey is XNHYUOMLQGLCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3S2.3ClH.2H2O/c1-14-6-4-5-7-16(14)21-12-10-20(11-13-21)9-8-17-15(2)19-18(22-3)23-17;;;;;/h4-7H,8-13H2,1-3H3;3*1H;2*1H2.
What are the key properties of 4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride?
4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride has a molecular weight of 492.97 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride is sourced from PubChem (CID 24842207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).