2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride

C18H25Cl2N3O4S — CID 28739

IUPAC2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride
SMILESCOc1cc(C(=O)CN2CCN(c3nccs3)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C18H23N3O4S.2ClH/c1-23-15-10-13(11-16(24-2)17(15)25-3)14(22)12-20-5-7-21(8-6-20)18-19-4-9-26-18;;/h4,9-11H,5-8,12H2,1-3H3;2*1H
InChIKeyMDHCSXMLHMRYTI-UHFFFAOYSA-N
MW450.39 g/mol
LogP3.02
Rot. Bonds7

About 2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride

2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride (PubChem CID 28739) has the molecular formula C18H25Cl2N3O4S and a molecular weight of 450.39 g/mol. Its IUPAC name is 2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride
PubChem CID28739
Molecular FormulaC18H25Cl2N3O4S
Molecular Weight450.39 g/mol
Exact Mass449.09
IUPAC Name2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride
SMILESCOc1cc(C(=O)CN2CCN(c3nccs3)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C18H23N3O4S.2ClH/c1-23-15-10-13(11-16(24-2)17(15)25-3)14(22)12-20-5-7-21(8-6-20)18-19-4-9-26-18;;/h4,9-11H,5-8,12H2,1-3H3;2*1H
InChIKeyMDHCSXMLHMRYTI-UHFFFAOYSA-N
XLogP3.02
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride with MolForge

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Related Compounds

2-(4-methylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 13306108
2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride
CID 28078
1-(3-fluorophenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 62052707
2-(4-benzylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 28806
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 167991014
methyl 2-methyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]but-2-enoate
CID 77074608
1-(2-methoxy-5-methylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butane-1,4-dione
CID 18139006
3-methoxy-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline
CID 107208200
N-(4-acetylphenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 17444873
N-cyclopropyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 29439867
N-(2-cyanoethyl)-N-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 43214087
2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
CID 62270105

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride?
The IUPAC name of 2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride (CID 28739) is 2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride.
What is the SMILES notation for 2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride?
The canonical SMILES for 2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride is COc1cc(C(=O)CN2CCN(c3nccs3)CC2)cc(OC)c1OC.Cl.Cl.
What is the InChIKey of 2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride?
The InChIKey is MDHCSXMLHMRYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S.2ClH/c1-23-15-10-13(11-16(24-2)17(15)25-3)14(22)12-20-5-7-21(8-6-20)18-19-4-9-26-18;;/h4,9-11H,5-8,12H2,1-3H3;2*1H.
What are the key properties of 2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride?
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride has a molecular weight of 450.39 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride is sourced from PubChem (CID 28739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).