2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C18H23N3O4S2 — CID 55822311

IUPAC2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCCOc1ccc(-c2nc(CC(=O)N3CCN(S(C)(=O)=O)CC3)cs2)cc1
InChIInChI=1S/C18H23N3O4S2/c1-3-25-16-6-4-14(5-7-16)18-19-15(13-26-18)12-17(22)20-8-10-21(11-9-20)27(2,23)24/h4-7,13H,3,8-12H2,1-2H3
InChIKeyPAQCAUKHIHOGEQ-UHFFFAOYSA-N
MW409.53 g/mol
LogP1.86
Rot. Bonds6

About 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 55822311) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID55822311
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCCOc1ccc(-c2nc(CC(=O)N3CCN(S(C)(=O)=O)CC3)cs2)cc1
InChIInChI=1S/C18H23N3O4S2/c1-3-25-16-6-4-14(5-7-16)18-19-15(13-26-18)12-17(22)20-8-10-21(11-9-20)27(2,23)24/h4-7,13H,3,8-12H2,1-2H3
InChIKeyPAQCAUKHIHOGEQ-UHFFFAOYSA-N
XLogP1.86
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone
CID 119402790
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119562815
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 55386843
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 55585106
(3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 124683151
2-(4-ethoxyphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 31688394
2-(2-amino-1,3-thiazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62798738
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119397745
1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55810082
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16593943
5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 159789278
2-(4-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 39721537

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 55822311) is 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is CCOc1ccc(-c2nc(CC(=O)N3CCN(S(C)(=O)=O)CC3)cs2)cc1.
What is the InChIKey of 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is PAQCAUKHIHOGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-3-25-16-6-4-14(5-7-16)18-19-15(13-26-18)12-17(22)20-8-10-21(11-9-20)27(2,23)24/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 409.53 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 55822311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).