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

C27H28N6O4S — CID 3189161

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

4-amino-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3189161) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is 4-amino-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3189161
• Molecular Formula: C27H28N6O4S
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.19
• IUPAC Name: 4-amino-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: COCCNC(=O)C(c1ccc2ncccc2c1)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N
• InChI: InChI=1S/C27H28N6O4S/c1-37-15-13-31-26(35)23(19-9-10-20-18(16-19)8-5-12-30-20)33(14-11-17-6-3-2-4-7-17)27(36)24-21(28)22(25(29)34)32-38-24/h2-10,12,16,23H,11,13-15,28H2,1H3,(H2,29,34)(H,31,35)
• InChIKey: PMEGYSVGLYADHA-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 153.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	2.56
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-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide (CID 3189161) is 4-amino-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide is COCCNC(=O)C(c1ccc2ncccc2c1)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N.

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

The InChIKey is PMEGYSVGLYADHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-37-15-13-31-26(35)23(19-9-10-20-18(16-19)8-5-12-30-20)33(14-11-17-6-3-2-4-7-17)27(36)24-21(28)22(25(29)34)32-38-24/h2-10,12,16,23H,11,13-15,28H2,1H3,(H2,29,34)(H,31,35).

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

4-amino-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 532.63 g/mol, XLogP of 2.56, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3189161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).