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

C34H39N3O6S — CID 118067523

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

2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(4-ethyl-3-methoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 118067523) has the molecular formula C34H39N3O6S and a molecular weight of 617.77 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(4-ethyl-3-methoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(4-ethyl-3-methoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 118067523
• Molecular Formula: C34H39N3O6S
• Molecular Weight: 617.77 g/mol
• Exact Mass: 617.26
• IUPAC Name: 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(4-ethyl-3-methoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
• SMILES: CCc1ccc(CCN(C)C(=O)c2csc(CN(Cc3ccc4c(c3)OCO4)Cc3ccc(OC)cc3OC)n2)cc1OC
• InChI: InChI=1S/C34H39N3O6S/c1-6-25-9-7-23(15-30(25)40-4)13-14-36(2)34(38)28-21-44-33(35-28)20-37(18-24-8-12-29-32(16-24)43-22-42-29)19-26-10-11-27(39-3)17-31(26)41-5/h7-12,15-17,21H,6,13-14,18-20,22H2,1-5H3
• InChIKey: XMJBNYYDZJAAKT-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 82.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.77
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(4-ethyl-3-methoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 118067523) is 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(4-ethyl-3-methoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(4-ethyl-3-methoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide is CCc1ccc(CCN(C)C(=O)c2csc(CN(Cc3ccc4c(c3)OCO4)Cc3ccc(OC)cc3OC)n2)cc1OC.

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

The InChIKey is XMJBNYYDZJAAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O6S/c1-6-25-9-7-23(15-30(25)40-4)13-14-36(2)34(38)28-21-44-33(35-28)20-37(18-24-8-12-29-32(16-24)43-22-42-29)19-26-10-11-27(39-3)17-31(26)41-5/h7-12,15-17,21H,6,13-14,18-20,22H2,1-5H3.

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

2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(4-ethyl-3-methoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 617.77 g/mol, XLogP of 5.98, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(4-ethyl-3-methoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118067523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).