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

C31H30F3N3O5S — CID 4095088

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

2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 4095088) has the molecular formula C31H30F3N3O5S and a molecular weight of 613.66 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 4095088
• Molecular Formula: C31H30F3N3O5S
• Molecular Weight: 613.66 g/mol
• Exact Mass: 613.19
• IUPAC Name: 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2csc(CN(Cc3cccc(C(F)(F)F)c3)Cc3ccc4c(c3)OCO4)n2)cc1OC
• InChI: InChI=1S/C31H30F3N3O5S/c1-39-25-8-6-20(13-27(25)40-2)10-11-35-30(38)24-18-43-29(36-24)17-37(15-21-4-3-5-23(12-21)31(32,33)34)16-22-7-9-26-28(14-22)42-19-41-26/h3-9,12-14,18H,10-11,15-17,19H2,1-2H3,(H,35,38)
• InChIKey: QRCFECVJMAARRI-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.66
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 4095088) is 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is COc1ccc(CCNC(=O)c2csc(CN(Cc3cccc(C(F)(F)F)c3)Cc3ccc4c(c3)OCO4)n2)cc1OC.

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

The InChIKey is QRCFECVJMAARRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O5S/c1-39-25-8-6-20(13-27(25)40-2)10-11-35-30(38)24-18-43-29(36-24)17-37(15-21-4-3-5-23(12-21)31(32,33)34)16-22-7-9-26-28(14-22)42-19-41-26/h3-9,12-14,18H,10-11,15-17,19H2,1-2H3,(H,35,38).

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

2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 613.66 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 8 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-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4095088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).