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

C17H29Cl4N3O2S2 — CID 24842045

IUPAC5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride
SMILESCSc1nc(C)c(CCN2CCN(c3ccc(Cl)cc3)CC2)s1.Cl.Cl.Cl.O.O
InChIInChI=1S/C17H22ClN3S2.3ClH.2H2O/c1-13-16(23-17(19-13)22-2)7-8-20-9-11-21(12-10-20)15-5-3-14(18)4-6-15;;;;;/h3-6H,7-12H2,1-2H3;3*1H;2*1H2
InChIKeyUIGGSGTZXJCESN-UHFFFAOYSA-N
MW513.38 g/mol
LogP3.81
Rot. Bonds5

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

5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride (PubChem CID 24842045) has the molecular formula C17H29Cl4N3O2S2 and a molecular weight of 513.38 g/mol. Its IUPAC name is 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride.

Molecular Properties

Compound Name5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride
PubChem CID24842045
Molecular FormulaC17H29Cl4N3O2S2
Molecular Weight513.38 g/mol
Exact Mass511.05
IUPAC Name5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride
SMILESCSc1nc(C)c(CCN2CCN(c3ccc(Cl)cc3)CC2)s1.Cl.Cl.Cl.O.O
InChIInChI=1S/C17H22ClN3S2.3ClH.2H2O/c1-13-16(23-17(19-13)22-2)7-8-20-9-11-21(12-10-20)15-5-3-14(18)4-6-15;;;;;/h3-6H,7-12H2,1-2H3;3*1H;2*1H2
InChIKeyUIGGSGTZXJCESN-UHFFFAOYSA-N
XLogP3.81
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride?
The IUPAC name of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride (CID 24842045) is 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride.
What is the SMILES notation for 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride?
The canonical SMILES for 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride is CSc1nc(C)c(CCN2CCN(c3ccc(Cl)cc3)CC2)s1.Cl.Cl.Cl.O.O.
What is the InChIKey of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride?
The InChIKey is UIGGSGTZXJCESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3S2.3ClH.2H2O/c1-13-16(23-17(19-13)22-2)7-8-20-9-11-21(12-10-20)15-5-3-14(18)4-6-15;;;;;/h3-6H,7-12H2,1-2H3;3*1H;2*1H2.
What are the key properties of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride?
5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride has a molecular weight of 513.38 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-methylsulfanyl-1,3-thiazole;dihydrate;trihydrochloride is sourced from PubChem (CID 24842045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).