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

C22H30Cl3N3O3S — CID 73354844

IUPAC4-(3-methoxyphenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazole;hydrate;trihydrochloride
SMILESCOc1cccc(-c2csc(CN3CCN(c4ccccc4OC)CC3)n2)c1.Cl.Cl.Cl.O
InChIInChI=1S/C22H25N3O2S.3ClH.H2O/c1-26-18-7-5-6-17(14-18)19-16-28-22(23-19)15-24-10-12-25(13-11-24)20-8-3-4-9-21(20)27-2;;;;/h3-9,14,16H,10-13,15H2,1-2H3;3*1H;1H2
InChIKeyXWFKCVKPDWYFKY-UHFFFAOYSA-N
MW522.93 g/mol
LogP4.59
Rot. Bonds6

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

4-(3-methoxyphenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazole;hydrate;trihydrochloride (PubChem CID 73354844) has the molecular formula C22H30Cl3N3O3S and a molecular weight of 522.93 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazole;hydrate;trihydrochloride.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazole;hydrate;trihydrochloride
PubChem CID73354844
Molecular FormulaC22H30Cl3N3O3S
Molecular Weight522.93 g/mol
Exact Mass521.11
IUPAC Name4-(3-methoxyphenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazole;hydrate;trihydrochloride
SMILESCOc1cccc(-c2csc(CN3CCN(c4ccccc4OC)CC3)n2)c1.Cl.Cl.Cl.O
InChIInChI=1S/C22H25N3O2S.3ClH.H2O/c1-26-18-7-5-6-17(14-18)19-16-28-22(23-19)15-24-10-12-25(13-11-24)20-8-3-4-9-21(20)27-2;;;;/h3-9,14,16H,10-13,15H2,1-2H3;3*1H;1H2
InChIKeyXWFKCVKPDWYFKY-UHFFFAOYSA-N
XLogP4.59
TPSA69.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.93
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazole;hydrate;trihydrochloride?
The IUPAC name of 4-(3-methoxyphenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazole;hydrate;trihydrochloride (CID 73354844) is 4-(3-methoxyphenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazole;hydrate;trihydrochloride.
What is the SMILES notation for 4-(3-methoxyphenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazole;hydrate;trihydrochloride?
The canonical SMILES for 4-(3-methoxyphenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazole;hydrate;trihydrochloride is COc1cccc(-c2csc(CN3CCN(c4ccccc4OC)CC3)n2)c1.Cl.Cl.Cl.O.
What is the InChIKey of 4-(3-methoxyphenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazole;hydrate;trihydrochloride?
The InChIKey is XWFKCVKPDWYFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S.3ClH.H2O/c1-26-18-7-5-6-17(14-18)19-16-28-22(23-19)15-24-10-12-25(13-11-24)20-8-3-4-9-21(20)27-2;;;;/h3-9,14,16H,10-13,15H2,1-2H3;3*1H;1H2.
What are the key properties of 4-(3-methoxyphenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazole;hydrate;trihydrochloride?
4-(3-methoxyphenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazole;hydrate;trihydrochloride has a molecular weight of 522.93 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazole;hydrate;trihydrochloride is sourced from PubChem (CID 73354844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).