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

C18H27Cl4N3S2 — CID 3021521

IUPAC5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-ethylsulfanyl-4-methyl-1,3-thiazole;trihydrochloride
SMILESCCSc1nc(C)c(CCN2CCN(c3ccc(Cl)cc3)CC2)s1.Cl.Cl.Cl
InChIInChI=1S/C18H24ClN3S2.3ClH/c1-3-23-18-20-14(2)17(24-18)8-9-21-10-12-22(13-11-21)16-6-4-15(19)5-7-16;;;/h4-7H,3,8-13H2,1-2H3;3*1H
InChIKeyWRWKBGDABLTQKI-UHFFFAOYSA-N
MW491.38 g/mol
LogP5.85
Rot. Bonds6

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

5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-ethylsulfanyl-4-methyl-1,3-thiazole;trihydrochloride (PubChem CID 3021521) has the molecular formula C18H27Cl4N3S2 and a molecular weight of 491.38 g/mol. Its IUPAC name is 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-ethylsulfanyl-4-methyl-1,3-thiazole;trihydrochloride.

Molecular Properties

Compound Name5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-ethylsulfanyl-4-methyl-1,3-thiazole;trihydrochloride
PubChem CID3021521
Molecular FormulaC18H27Cl4N3S2
Molecular Weight491.38 g/mol
Exact Mass489.04
IUPAC Name5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-ethylsulfanyl-4-methyl-1,3-thiazole;trihydrochloride
SMILESCCSc1nc(C)c(CCN2CCN(c3ccc(Cl)cc3)CC2)s1.Cl.Cl.Cl
InChIInChI=1S/C18H24ClN3S2.3ClH/c1-3-23-18-20-14(2)17(24-18)8-9-21-10-12-22(13-11-21)16-6-4-15(19)5-7-16;;;/h4-7H,3,8-13H2,1-2H3;3*1H
InChIKeyWRWKBGDABLTQKI-UHFFFAOYSA-N
XLogP5.85
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 55.85
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]-2-ethylsulfanyl-4-methyl-1,3-thiazole;trihydrochloride?
The IUPAC name of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-ethylsulfanyl-4-methyl-1,3-thiazole;trihydrochloride (CID 3021521) is 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-ethylsulfanyl-4-methyl-1,3-thiazole;trihydrochloride.
What is the SMILES notation for 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-ethylsulfanyl-4-methyl-1,3-thiazole;trihydrochloride?
The canonical SMILES for 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-ethylsulfanyl-4-methyl-1,3-thiazole;trihydrochloride is CCSc1nc(C)c(CCN2CCN(c3ccc(Cl)cc3)CC2)s1.Cl.Cl.Cl.
What is the InChIKey of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-ethylsulfanyl-4-methyl-1,3-thiazole;trihydrochloride?
The InChIKey is WRWKBGDABLTQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3S2.3ClH/c1-3-23-18-20-14(2)17(24-18)8-9-21-10-12-22(13-11-21)16-6-4-15(19)5-7-16;;;/h4-7H,3,8-13H2,1-2H3;3*1H.
What are the key properties of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-ethylsulfanyl-4-methyl-1,3-thiazole;trihydrochloride?
5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-ethylsulfanyl-4-methyl-1,3-thiazole;trihydrochloride has a molecular weight of 491.38 g/mol, XLogP of 5.85, 6 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]-2-ethylsulfanyl-4-methyl-1,3-thiazole;trihydrochloride is sourced from PubChem (CID 3021521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).