1-[4-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone

C30H38N4O6S — CID 1032060

About 1-[4-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 1032060) has the molecular formula C30H38N4O6S and a molecular weight of 582.72 g/mol. Its IUPAC name is 1-[4-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 1032060
• Molecular Formula: C30H38N4O6S
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.25
• IUPAC Name: 1-[4-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
• SMILES: COc1ccc(CN(CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N3CCN(C(C)=O)CC3)cs2)c(OC)c1
• InChI: InChI=1S/C30H38N4O6S/c1-21(35)33-12-14-34(15-13-33)30(36)25-20-41-29(31-25)19-32(18-23-7-8-24(37-2)17-27(23)39-4)11-10-22-6-9-26(38-3)28(16-22)40-5/h6-9,16-17,20H,10-15,18-19H2,1-5H3
• InChIKey: VSAPOTOCHUKCSG-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 93.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone (CID 1032060) is 1-[4-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone is COc1ccc(CN(CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N3CCN(C(C)=O)CC3)cs2)c(OC)c1.

What is the InChIKey of 1-[4-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is VSAPOTOCHUKCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O6S/c1-21(35)33-12-14-34(15-13-33)30(36)25-20-41-29(31-25)19-32(18-23-7-8-24(37-2)17-27(23)39-4)11-10-22-6-9-26(38-3)28(16-22)40-5/h6-9,16-17,20H,10-15,18-19H2,1-5H3.

What are the key properties of 1-[4-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

1-[4-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 582.72 g/mol, XLogP of 3.73, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 1032060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).