N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide

C20H19N3O5S — CID 16955046

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide (PubChem CID 16955046) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
• PubChem CID: 16955046
• Molecular Formula: C20H19N3O5S
• Molecular Weight: 413.46 g/mol
• Exact Mass: 413.10
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(Nc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)c(OC)c1
• InChI: InChI=1S/C20H19N3O5S/c1-25-13-4-5-14(17(8-13)26-2)22-20-23-15(10-29-20)19(24)21-9-12-3-6-16-18(7-12)28-11-27-16/h3-8,10H,9,11H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: BWTMEUNJXDEECY-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 90.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.46
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide (CID 16955046) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide is COc1ccc(Nc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)c(OC)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide?

The InChIKey is BWTMEUNJXDEECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-25-13-4-5-14(17(8-13)26-2)22-20-23-15(10-29-20)19(24)21-9-12-3-6-16-18(7-12)28-11-27-16/h3-8,10H,9,11H2,1-2H3,(H,21,24)(H,22,23).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide has a molecular weight of 413.46 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 16955046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).