4-amino-3-N-[(3-methoxyphenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

C21H22N4O4S — CID 46395404

About 4-amino-3-N-[(3-methoxyphenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-3-N-[(3-methoxyphenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 46395404) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-amino-3-N-[(3-methoxyphenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-3-N-[(3-methoxyphenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 46395404
• Molecular Formula: C21H22N4O4S
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.14
• IUPAC Name: 4-amino-3-N-[(3-methoxyphenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccc(CNC(=O)c2snc(C(=O)NCc3cccc(OC)c3)c2N)cc1
• InChI: InChI=1S/C21H22N4O4S/c1-28-15-8-6-13(7-9-15)11-24-21(27)19-17(22)18(25-30-19)20(26)23-12-14-4-3-5-16(10-14)29-2/h3-10H,11-12,22H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: DTNQOYOSDWEYKE-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 115.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-N-[(3-methoxyphenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-3-N-[(3-methoxyphenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (CID 46395404) is 4-amino-3-N-[(3-methoxyphenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-3-N-[(3-methoxyphenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-3-N-[(3-methoxyphenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is COc1ccc(CNC(=O)c2snc(C(=O)NCc3cccc(OC)c3)c2N)cc1.

What is the InChIKey of 4-amino-3-N-[(3-methoxyphenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is DTNQOYOSDWEYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-28-15-8-6-13(7-9-15)11-24-21(27)19-17(22)18(25-30-19)20(26)23-12-14-4-3-5-16(10-14)29-2/h3-10H,11-12,22H2,1-2H3,(H,23,26)(H,24,27).

What are the key properties of 4-amino-3-N-[(3-methoxyphenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-3-N-[(3-methoxyphenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 426.50 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-N-[(3-methoxyphenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 46395404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).