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

C19H30Cl3N3OS2 — CID 3021517

IUPAC2-ethylsulfanyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride
SMILESCCSc1nc(C)c(CCN2CCN(c3ccccc3OC)CC2)s1.Cl.Cl.Cl
InChIInChI=1S/C19H27N3OS2.3ClH/c1-4-24-19-20-15(2)18(25-19)9-10-21-11-13-22(14-12-21)16-7-5-6-8-17(16)23-3;;;/h5-8H,4,9-14H2,1-3H3;3*1H
InChIKeySFMKJEKFEJTQOQ-UHFFFAOYSA-N
MW486.96 g/mol
LogP5.20
Rot. Bonds7

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

2-ethylsulfanyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride (PubChem CID 3021517) has the molecular formula C19H30Cl3N3OS2 and a molecular weight of 486.96 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride.

Molecular Properties

Compound Name2-ethylsulfanyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride
PubChem CID3021517
Molecular FormulaC19H30Cl3N3OS2
Molecular Weight486.96 g/mol
Exact Mass485.09
IUPAC Name2-ethylsulfanyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride
SMILESCCSc1nc(C)c(CCN2CCN(c3ccccc3OC)CC2)s1.Cl.Cl.Cl
InChIInChI=1S/C19H27N3OS2.3ClH/c1-4-24-19-20-15(2)18(25-19)9-10-21-11-13-22(14-12-21)16-7-5-6-8-17(16)23-3;;;/h5-8H,4,9-14H2,1-3H3;3*1H
InChIKeySFMKJEKFEJTQOQ-UHFFFAOYSA-N
XLogP5.20
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.96
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]thio]benzothiazole
CID 24949690
1-{2-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-thiazol-4-ylmethyl}-pyrrolidin-2-one
CID 10047430
2-[[4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl]thio]benzothiazole
CID 24949857
N-(2-Methoxy-phenyl)-3-(4-methyl-thiazol-2-ylsulfanyl)-propionamide
CID 3882075
1-[4-(4-Methoxyphenyl)piperazin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 7406147
2-[[2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl]thio]benzothiazole
CID 24949383
2-[[6-[4-(2-Methoxyphenyl)-1-piperazinyl]hexyl]thio]benzothiazole
CID 24949858
4-(3-Methoxyphenyl)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-thiazole;hydrochloride
CID 73350334
4-(3-Methoxyphenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazole;hydrate;trihydrochloride
CID 73354844
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine
CID 42602909
Piperazine, 1-(2-methoxyphenyl)-4-(2-(4-methyl-5-thiazolyl)ethyl)-, trihydrochloride
CID 3021502
6-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
CID 155521675

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride?
The IUPAC name of 2-ethylsulfanyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride (CID 3021517) is 2-ethylsulfanyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride.
What is the SMILES notation for 2-ethylsulfanyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride?
The canonical SMILES for 2-ethylsulfanyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride is CCSc1nc(C)c(CCN2CCN(c3ccccc3OC)CC2)s1.Cl.Cl.Cl.
What is the InChIKey of 2-ethylsulfanyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride?
The InChIKey is SFMKJEKFEJTQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS2.3ClH/c1-4-24-19-20-15(2)18(25-19)9-10-21-11-13-22(14-12-21)16-7-5-6-8-17(16)23-3;;;/h5-8H,4,9-14H2,1-3H3;3*1H.
What are the key properties of 2-ethylsulfanyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride?
2-ethylsulfanyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride has a molecular weight of 486.96 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride is sourced from PubChem (CID 3021517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).