5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethoxy]-4-methyl-1,3-thiazole;trihydrochloride

C18H28Cl3N3O2S — CID 3078056

IUPAC5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethoxy]-4-methyl-1,3-thiazole;trihydrochloride
SMILESCCOc1ccccc1N1CCN(CCOc2scnc2C)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H25N3O2S.3ClH/c1-3-22-17-7-5-4-6-16(17)21-10-8-20(9-11-21)12-13-23-18-15(2)19-14-24-18;;;/h4-7,14H,3,8-13H2,1-2H3;3*1H
InChIKeyYKQZECRRZUFDGT-UHFFFAOYSA-N
MW456.87 g/mol
LogP4.32
Rot. Bonds7

About 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethoxy]-4-methyl-1,3-thiazole;trihydrochloride

5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethoxy]-4-methyl-1,3-thiazole;trihydrochloride (PubChem CID 3078056) has the molecular formula C18H28Cl3N3O2S and a molecular weight of 456.87 g/mol. Its IUPAC name is 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethoxy]-4-methyl-1,3-thiazole;trihydrochloride.

Molecular Properties

Compound Name5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethoxy]-4-methyl-1,3-thiazole;trihydrochloride
PubChem CID3078056
Molecular FormulaC18H28Cl3N3O2S
Molecular Weight456.87 g/mol
Exact Mass455.10
IUPAC Name5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethoxy]-4-methyl-1,3-thiazole;trihydrochloride
SMILESCCOc1ccccc1N1CCN(CCOc2scnc2C)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H25N3O2S.3ClH/c1-3-22-17-7-5-4-6-16(17)21-10-8-20(9-11-21)12-13-23-18-15(2)19-14-24-18;;;/h4-7,14H,3,8-13H2,1-2H3;3*1H
InChIKeyYKQZECRRZUFDGT-UHFFFAOYSA-N
XLogP4.32
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.87
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethoxy]-4-methyl-1,3-thiazole;trihydrochloride?
The IUPAC name of 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethoxy]-4-methyl-1,3-thiazole;trihydrochloride (CID 3078056) is 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethoxy]-4-methyl-1,3-thiazole;trihydrochloride.
What is the SMILES notation for 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethoxy]-4-methyl-1,3-thiazole;trihydrochloride?
The canonical SMILES for 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethoxy]-4-methyl-1,3-thiazole;trihydrochloride is CCOc1ccccc1N1CCN(CCOc2scnc2C)CC1.Cl.Cl.Cl.
What is the InChIKey of 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethoxy]-4-methyl-1,3-thiazole;trihydrochloride?
The InChIKey is YKQZECRRZUFDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S.3ClH/c1-3-22-17-7-5-4-6-16(17)21-10-8-20(9-11-21)12-13-23-18-15(2)19-14-24-18;;;/h4-7,14H,3,8-13H2,1-2H3;3*1H.
What are the key properties of 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethoxy]-4-methyl-1,3-thiazole;trihydrochloride?
5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethoxy]-4-methyl-1,3-thiazole;trihydrochloride has a molecular weight of 456.87 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethoxy]-4-methyl-1,3-thiazole;trihydrochloride is sourced from PubChem (CID 3078056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).