2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole

C25H28N4O2S2 — CID 30725962

IUPAC2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
SMILESCCOc1ccc(-c2nc(CN3CCN(Cc4nc5ccccc5s4)CC3)cs2)cc1OC
InChIInChI=1S/C25H28N4O2S2/c1-3-31-21-9-8-18(14-22(21)30-2)25-26-19(17-32-25)15-28-10-12-29(13-11-28)16-24-27-20-6-4-5-7-23(20)33-24/h4-9,14,17H,3,10-13,15-16H2,1-2H3
InChIKeyGTYZRFNXYHOPBW-UHFFFAOYSA-N
MW480.66 g/mol
LogP5.14
Rot. Bonds8

About 2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole

2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole (PubChem CID 30725962) has the molecular formula C25H28N4O2S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
PubChem CID30725962
Molecular FormulaC25H28N4O2S2
Molecular Weight480.66 g/mol
Exact Mass480.17
IUPAC Name2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
SMILESCCOc1ccc(-c2nc(CN3CCN(Cc4nc5ccccc5s4)CC3)cs2)cc1OC
InChIInChI=1S/C25H28N4O2S2/c1-3-31-21-9-8-18(14-22(21)30-2)25-26-19(17-32-25)15-28-10-12-29(13-11-28)16-24-27-20-6-4-5-7-23(20)33-24/h4-9,14,17H,3,10-13,15-16H2,1-2H3
InChIKeyGTYZRFNXYHOPBW-UHFFFAOYSA-N
XLogP5.14
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 31872902
N-(2,6-dimethylphenyl)-2-[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide
CID 33075282
2-(3,4-dimethoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18707228
1-(1,3-benzothiazol-2-ylmethyl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine
CID 46882447
N-[2-[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethyl]furan-2-carboxamide
CID 34610515
2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 8711855
[1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]-phenylmethanone
CID 16605901
1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 30050974
4-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
CID 16539520
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112764805
2-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole
CID 1150121
N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 4826071

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole (CID 30725962) is 2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole is CCOc1ccc(-c2nc(CN3CCN(Cc4nc5ccccc5s4)CC3)cs2)cc1OC.
What is the InChIKey of 2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole?
The InChIKey is GTYZRFNXYHOPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S2/c1-3-31-21-9-8-18(14-22(21)30-2)25-26-19(17-32-25)15-28-10-12-29(13-11-28)16-24-27-20-6-4-5-7-23(20)33-24/h4-9,14,17H,3,10-13,15-16H2,1-2H3.
What are the key properties of 2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole?
2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 480.66 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 30725962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).