3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazolidin-4-one

C31H44N2O5S — CID 10076415

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

3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazolidin-4-one (PubChem CID 10076415) has the molecular formula C31H44N2O5S and a molecular weight of 556.77 g/mol. Its IUPAC name is 3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 10076415
• Molecular Formula: C31H44N2O5S
• Molecular Weight: 556.77 g/mol
• Exact Mass: 556.30
• IUPAC Name: 3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazolidin-4-one
• SMILES: COc1c(C(C)(C)C)cc(C2SCC(=O)N2CCCN(C)CCOc2ccc3c(c2)OCO3)cc1C(C)(C)C
• InChI: InChI=1S/C31H44N2O5S/c1-30(2,3)23-16-21(17-24(28(23)35-8)31(4,5)6)29-33(27(34)19-39-29)13-9-12-32(7)14-15-36-22-10-11-25-26(18-22)38-20-37-25/h10-11,16-18,29H,9,12-15,19-20H2,1-8H3
• InChIKey: WEGQVYKRFYKPBT-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 60.47 Ų
• 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	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazolidin-4-one (CID 10076415) is 3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazolidin-4-one is COc1c(C(C)(C)C)cc(C2SCC(=O)N2CCCN(C)CCOc2ccc3c(c2)OCO3)cc1C(C)(C)C.

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

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

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

3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazolidin-4-one has a molecular weight of 556.77 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 10076415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).