2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole

C18H25N3O4S2 — CID 31872902

IUPAC2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
SMILESCCOc1ccc(-c2nc(CN3CCN(S(C)(=O)=O)CC3)cs2)cc1OC
InChIInChI=1S/C18H25N3O4S2/c1-4-25-16-6-5-14(11-17(16)24-2)18-19-15(13-26-18)12-20-7-9-21(10-8-20)27(3,22)23/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyYDIXMLRDPPQQMC-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.29
Rot. Bonds7

About 2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole

2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole (PubChem CID 31872902) has the molecular formula C18H25N3O4S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
PubChem CID31872902
Molecular FormulaC18H25N3O4S2
Molecular Weight411.55 g/mol
Exact Mass411.13
IUPAC Name2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
SMILESCCOc1ccc(-c2nc(CN3CCN(S(C)(=O)=O)CC3)cs2)cc1OC
InChIInChI=1S/C18H25N3O4S2/c1-4-25-16-6-5-14(11-17(16)24-2)18-19-15(13-26-18)12-20-7-9-21(10-8-20)27(3,22)23/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyYDIXMLRDPPQQMC-UHFFFAOYSA-N
XLogP2.29
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 39721537
2-(3,4-dimethoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18707228
2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 30725962
N-(2,6-dimethylphenyl)-2-[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide
CID 33075282
N-[2-[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethyl]furan-2-carboxamide
CID 34610515
N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 4826071
4-[(5-bromo-2-pyridinyl)sulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
CID 112816975
3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid
CID 136550112
1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-nitropyridin-2-one
CID 18202279
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
4-(2-butoxyethylsulfonylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
CID 47061219
[1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]-phenylmethanone
CID 16605901

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole (CID 31872902) is 2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole is CCOc1ccc(-c2nc(CN3CCN(S(C)(=O)=O)CC3)cs2)cc1OC.
What is the InChIKey of 2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole?
The InChIKey is YDIXMLRDPPQQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S2/c1-4-25-16-6-5-14(11-17(16)24-2)18-19-15(13-26-18)12-20-7-9-21(10-8-20)27(3,22)23/h5-6,11,13H,4,7-10,12H2,1-3H3.
What are the key properties of 2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole?
2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole has a molecular weight of 411.55 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 31872902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).