N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide

C21H20N2O6S — CID 46003447

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 46003447) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 46003447
• Molecular Formula: C21H20N2O6S
• Molecular Weight: 428.47 g/mol
• Exact Mass: 428.10
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide
• SMILES: COc1cccc(OC)c1OCc1nc(C(=O)NCc2ccc3c(c2)OCO3)cs1
• InChI: InChI=1S/C21H20N2O6S/c1-25-16-4-3-5-17(26-2)20(16)27-10-19-23-14(11-30-19)21(24)22-9-13-6-7-15-18(8-13)29-12-28-15/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)
• InChIKey: JJEUGJNQBQGTJY-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 88.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.47
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 46003447) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide is COc1cccc(OC)c1OCc1nc(C(=O)NCc2ccc3c(c2)OCO3)cs1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is JJEUGJNQBQGTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-25-16-4-3-5-17(26-2)20(16)27-10-19-23-14(11-30-19)21(24)22-9-13-6-7-15-18(8-13)29-12-28-15/h3-8,11H,9-10,12H2,1-2H3,(H,22,24).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 428.47 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46003447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).