2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]-N,N-dimethylacetamide

C34H49N3O6S — CID 19600875

IUPAC2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]-N,N-dimethylacetamide
SMILESCN(CCCN1C(=O)C(CC(=O)N(C)C)SC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCOc1ccc2c(c1)OCO2
InChIInChI=1S/C34H49N3O6S/c1-33(2,3)24-17-22(18-25(30(24)39)34(4,5)6)32-37(31(40)28(44-32)20-29(38)35(7)8)14-10-13-36(9)15-16-41-23-11-12-26-27(19-23)43-21-42-26/h11-12,17-19,28,32,39H,10,13-16,20-21H2,1-9H3
InChIKeyMLOSGKMBPFWPRC-UHFFFAOYSA-N
MW627.85 g/mol
LogP5.54
Rot. Bonds11

About 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]-N,N-dimethylacetamide

2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]-N,N-dimethylacetamide (PubChem CID 19600875) has the molecular formula C34H49N3O6S and a molecular weight of 627.85 g/mol. Its IUPAC name is 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]-N,N-dimethylacetamide
PubChem CID19600875
Molecular FormulaC34H49N3O6S
Molecular Weight627.85 g/mol
Exact Mass627.33
IUPAC Name2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]-N,N-dimethylacetamide
SMILESCN(CCCN1C(=O)C(CC(=O)N(C)C)SC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCOc1ccc2c(c1)OCO2
InChIInChI=1S/C34H49N3O6S/c1-33(2,3)24-17-22(18-25(30(24)39)34(4,5)6)32-37(31(40)28(44-32)20-29(38)35(7)8)14-10-13-36(9)15-16-41-23-11-12-26-27(19-23)43-21-42-26/h11-12,17-19,28,32,39H,10,13-16,20-21H2,1-9H3
InChIKeyMLOSGKMBPFWPRC-UHFFFAOYSA-N
XLogP5.54
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.85
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]-N,N-dimethylacetamide (CID 19600875) is 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]-N,N-dimethylacetamide is CN(CCCN1C(=O)C(CC(=O)N(C)C)SC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCOc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]-N,N-dimethylacetamide?
The InChIKey is MLOSGKMBPFWPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O6S/c1-33(2,3)24-17-22(18-25(30(24)39)34(4,5)6)32-37(31(40)28(44-32)20-29(38)35(7)8)14-10-13-36(9)15-16-41-23-11-12-26-27(19-23)43-21-42-26/h11-12,17-19,28,32,39H,10,13-16,20-21H2,1-9H3.
What are the key properties of 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]-N,N-dimethylacetamide?
2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]-N,N-dimethylacetamide has a molecular weight of 627.85 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 19600875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).