2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

C33H36N4O4S — CID 45226182

About 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (PubChem CID 45226182) has the molecular formula C33H36N4O4S and a molecular weight of 584.74 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
• PubChem CID: 45226182
• Molecular Formula: C33H36N4O4S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.25
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
• SMILES: Cc1cccc(N2CCN(C(=O)COc3ccc(-c4ccc5c(c4)OCO5)cc3CN(C)Cc3cscn3)CC2)c1C
• InChI: InChI=1S/C33H36N4O4S/c1-23-5-4-6-29(24(23)2)36-11-13-37(14-12-36)33(38)19-39-30-9-7-25(26-8-10-31-32(16-26)41-22-40-31)15-27(30)17-35(3)18-28-20-42-21-34-28/h4-10,15-16,20-21H,11-14,17-19,22H2,1-3H3
• InChIKey: QNZLWMFHFMHXKP-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 67.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (CID 45226182) is 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone is Cc1cccc(N2CCN(C(=O)COc3ccc(-c4ccc5c(c4)OCO5)cc3CN(C)Cc3cscn3)CC2)c1C.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?

The InChIKey is QNZLWMFHFMHXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4S/c1-23-5-4-6-29(24(23)2)36-11-13-37(14-12-36)33(38)19-39-30-9-7-25(26-8-10-31-32(16-26)41-22-40-31)15-27(30)17-35(3)18-28-20-42-21-34-28/h4-10,15-16,20-21H,11-14,17-19,22H2,1-3H3.

What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?

2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone has a molecular weight of 584.74 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 45226182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).