2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride

C20H29Cl2N3O2S — CID 119397745

IUPAC2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
SMILESCCOc1ccc(-c2nc(CC(=O)N3CCCC(CNC)C3)cs2)cc1.Cl.Cl
InChIInChI=1S/C20H27N3O2S.2ClH/c1-3-25-18-8-6-16(7-9-18)20-22-17(14-26-20)11-19(24)23-10-4-5-15(13-23)12-21-2;;/h6-9,14-15,21H,3-5,10-13H2,1-2H3;2*1H
InChIKeyYMIHYTOQEHORSS-UHFFFAOYSA-N
MW446.44 g/mol
LogP4.05
Rot. Bonds7

About 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride

2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride (PubChem CID 119397745) has the molecular formula C20H29Cl2N3O2S and a molecular weight of 446.44 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
PubChem CID119397745
Molecular FormulaC20H29Cl2N3O2S
Molecular Weight446.44 g/mol
Exact Mass445.14
IUPAC Name2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
SMILESCCOc1ccc(-c2nc(CC(=O)N3CCCC(CNC)C3)cs2)cc1.Cl.Cl
InChIInChI=1S/C20H27N3O2S.2ClH/c1-3-25-18-8-6-16(7-9-18)20-22-17(14-26-20)11-19(24)23-10-4-5-15(13-23)12-21-2;;/h6-9,14-15,21H,3-5,10-13H2,1-2H3;2*1H
InChIKeyYMIHYTOQEHORSS-UHFFFAOYSA-N
XLogP4.05
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride with MolForge

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Related Compounds

[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119394984
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119562815
(3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 124683151
1-[3-(methylamino)piperidin-1-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethanone
CID 119488489
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone
CID 119402790
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119540676
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119542144
2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119396535
N-cyclopropyl-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide
CID 86927918
(3R)-1-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxamide
CID 9395795
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 55822311
N-(cyclohexylmethyl)-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 55585906

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride (CID 119397745) is 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride is CCOc1ccc(-c2nc(CC(=O)N3CCCC(CNC)C3)cs2)cc1.Cl.Cl.
What is the InChIKey of 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride?
The InChIKey is YMIHYTOQEHORSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S.2ClH/c1-3-25-18-8-6-16(7-9-18)20-22-17(14-26-20)11-19(24)23-10-4-5-15(13-23)12-21-2;;/h6-9,14-15,21H,3-5,10-13H2,1-2H3;2*1H.
What are the key properties of 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride?
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride has a molecular weight of 446.44 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119397745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).