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

C22H24N4O3S — CID 46395418

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

4-amino-5-N-[(3,4-dimethylphenyl)methyl]-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 46395418) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-amino-5-N-[(3,4-dimethylphenyl)methyl]-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(3,4-dimethylphenyl)methyl]-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 46395418
• Molecular Formula: C22H24N4O3S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.16
• IUPAC Name: 4-amino-5-N-[(3,4-dimethylphenyl)methyl]-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1cccc(CNC(=O)c2nsc(C(=O)NCc3ccc(C)c(C)c3)c2N)c1
• InChI: InChI=1S/C22H24N4O3S/c1-13-7-8-16(9-14(13)2)12-25-22(28)20-18(23)19(26-30-20)21(27)24-11-15-5-4-6-17(10-15)29-3/h4-10H,11-12,23H2,1-3H3,(H,24,27)(H,25,28)
• InChIKey: GLFKWTGOWAQKGR-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 106.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[(3,4-dimethylphenyl)methyl]-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (CID 46395418) is 4-amino-5-N-[(3,4-dimethylphenyl)methyl]-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[(3,4-dimethylphenyl)methyl]-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is COc1cccc(CNC(=O)c2nsc(C(=O)NCc3ccc(C)c(C)c3)c2N)c1.

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

The InChIKey is GLFKWTGOWAQKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-13-7-8-16(9-14(13)2)12-25-22(28)20-18(23)19(26-30-20)21(27)24-11-15-5-4-6-17(10-15)29-3/h4-10H,11-12,23H2,1-3H3,(H,24,27)(H,25,28).

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

4-amino-5-N-[(3,4-dimethylphenyl)methyl]-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 424.53 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(3,4-dimethylphenyl)methyl]-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 46395418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).