4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide

C27H28N6O4S — CID 3189142

About 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3189142) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3189142
• Molecular Formula: C27H28N6O4S
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.19
• IUPAC Name: 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: COCCNC(=O)C(c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1
• InChI: InChI=1S/C27H28N6O4S/c1-15-6-8-19(13-16(15)2)33(27(36)24-21(28)22(25(29)34)32-38-24)23(26(35)31-11-12-37-3)18-7-9-20-17(14-18)5-4-10-30-20/h4-10,13-14,23H,11-12,28H2,1-3H3,(H2,29,34)(H,31,35)
• InChIKey: DGSVJJHYCUVSEJ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 153.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3189142) is 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide is COCCNC(=O)C(c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1.

What is the InChIKey of 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is DGSVJJHYCUVSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-15-6-8-19(13-16(15)2)33(27(36)24-21(28)22(25(29)34)32-38-24)23(26(35)31-11-12-37-3)18-7-9-20-17(14-18)5-4-10-30-20/h4-10,13-14,23H,11-12,28H2,1-3H3,(H2,29,34)(H,31,35).

What are the key properties of 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 532.63 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3189142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).