2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide

C36H32F3N3O3S — CID 42665329

About 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide

2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 42665329) has the molecular formula C36H32F3N3O3S and a molecular weight of 643.73 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 42665329
• Molecular Formula: C36H32F3N3O3S
• Molecular Weight: 643.73 g/mol
• Exact Mass: 643.21
• IUPAC Name: 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
• SMILES: O=C(c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc3c(c2)OCO3)n1)N(CCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C36H32F3N3O3S/c37-36(38,39)30-13-7-12-28(18-30)20-41(21-29-14-15-32-33(19-29)45-25-44-32)23-34-40-31(24-46-34)35(43)42(22-27-10-5-2-6-11-27)17-16-26-8-3-1-4-9-26/h1-15,18-19,24H,16-17,20-23,25H2
• InChIKey: DIKOZLRWJHABKN-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.73
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide (CID 42665329) is 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide is O=C(c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc3c(c2)OCO3)n1)N(CCc1ccccc1)Cc1ccccc1.

What is the InChIKey of 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is DIKOZLRWJHABKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N3O3S/c37-36(38,39)30-13-7-12-28(18-30)20-41(21-29-14-15-32-33(19-29)45-25-44-32)23-34-40-31(24-46-34)35(43)42(22-27-10-5-2-6-11-27)17-16-26-8-3-1-4-9-26/h1-15,18-19,24H,16-17,20-23,25H2.

What are the key properties of 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?

2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 643.73 g/mol, XLogP of 7.98, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42665329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).