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

C25H24N6O4S — CID 40587267

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

4-amino-5-N-[(1S)-2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40587267) has the molecular formula C25H24N6O4S and a molecular weight of 504.57 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1S)-2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40587267
• Molecular Formula: C25H24N6O4S
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.16
• IUPAC Name: 4-amino-5-N-[(1S)-2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
• SMILES: COCCNC(=O)[C@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1
• InChI: InChI=1S/C25H24N6O4S/c1-35-13-12-29-24(33)21(16-9-10-18-15(14-16)6-5-11-28-18)31(17-7-3-2-4-8-17)25(34)22-19(26)20(23(27)32)30-36-22/h2-11,14,21H,12-13,26H2,1H3,(H2,27,32)(H,29,33)/t21-/m0/s1
• InChIKey: RXLAGWDNGDGTKN-NRFANRHFSA-N
• XLogP: 2.52
• TPSA: 153.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	2.52
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-[(1S)-2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(1S)-2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide (CID 40587267) is 4-amino-5-N-[(1S)-2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[(1S)-2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide is COCCNC(=O)[C@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1.

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

The InChIKey is RXLAGWDNGDGTKN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24N6O4S/c1-35-13-12-29-24(33)21(16-9-10-18-15(14-16)6-5-11-28-18)31(17-7-3-2-4-8-17)25(34)22-19(26)20(23(27)32)30-36-22/h2-11,14,21H,12-13,26H2,1H3,(H2,27,32)(H,29,33)/t21-/m0/s1.

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

4-amino-5-N-[(1S)-2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 504.57 g/mol, XLogP of 2.52, 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-[(1S)-2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40587267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).