3-[4-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]butyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidin-4-one

C31H44N2O5S — CID 19600869

About 3-[4-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]butyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidin-4-one

3-[4-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]butyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidin-4-one (PubChem CID 19600869) has the molecular formula C31H44N2O5S and a molecular weight of 556.77 g/mol. Its IUPAC name is 3-[4-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]butyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[4-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]butyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 19600869
• Molecular Formula: C31H44N2O5S
• Molecular Weight: 556.77 g/mol
• Exact Mass: 556.30
• IUPAC Name: 3-[4-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]butyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidin-4-one
• SMILES: CN(CCCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCOc1ccc2c(c1)OOC2
• InChI: InChI=1S/C31H44N2O5S/c1-30(2,3)24-16-22(17-25(28(24)35)31(4,5)6)29-33(27(34)20-39-29)13-9-8-12-32(7)14-15-36-23-11-10-21-19-37-38-26(21)18-23/h10-11,16-18,29,35H,8-9,12-15,19-20H2,1-7H3
• InChIKey: FFQATJGUMSYSDQ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.77
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]butyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of 3-[4-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]butyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidin-4-one (CID 19600869) is 3-[4-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]butyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-[4-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]butyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[4-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]butyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidin-4-one is CN(CCCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCOc1ccc2c(c1)OOC2.

What is the InChIKey of 3-[4-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]butyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidin-4-one?

The InChIKey is FFQATJGUMSYSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O5S/c1-30(2,3)24-16-22(17-25(28(24)35)31(4,5)6)29-33(27(34)20-39-29)13-9-8-12-32(7)14-15-36-23-11-10-21-19-37-38-26(21)18-23/h10-11,16-18,29,35H,8-9,12-15,19-20H2,1-7H3.

What are the key properties of 3-[4-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]butyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidin-4-one?

3-[4-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]butyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidin-4-one has a molecular weight of 556.77 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]butyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 19600869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).