4-amino-5-N-(2-ethoxyphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C24H26FN5O5S — CID 40631718

About 4-amino-5-N-(2-ethoxyphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(2-ethoxyphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40631718) has the molecular formula C24H26FN5O5S and a molecular weight of 515.57 g/mol. Its IUPAC name is 4-amino-5-N-(2-ethoxyphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(2-ethoxyphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40631718
• Molecular Formula: C24H26FN5O5S
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.16
• IUPAC Name: 4-amino-5-N-(2-ethoxyphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCOC)c1ccc(F)cc1
• InChI: InChI=1S/C24H26FN5O5S/c1-3-35-17-7-5-4-6-16(17)30(24(33)21-18(26)19(22(27)31)29-36-21)20(23(32)28-12-13-34-2)14-8-10-15(25)11-9-14/h4-11,20H,3,12-13,26H2,1-2H3,(H2,27,31)(H,28,32)/t20-/m1/s1
• InChIKey: SBSWIMQVOJHTPT-HXUWFJFHSA-N
• XLogP: 2.51
• TPSA: 149.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	2.51
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-ethoxyphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-(2-ethoxyphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 40631718) is 4-amino-5-N-(2-ethoxyphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-(2-ethoxyphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-(2-ethoxyphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCOC)c1ccc(F)cc1.

What is the InChIKey of 4-amino-5-N-(2-ethoxyphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is SBSWIMQVOJHTPT-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26FN5O5S/c1-3-35-17-7-5-4-6-16(17)30(24(33)21-18(26)19(22(27)31)29-36-21)20(23(32)28-12-13-34-2)14-8-10-15(25)11-9-14/h4-11,20H,3,12-13,26H2,1-2H3,(H2,27,31)(H,28,32)/t20-/m1/s1.

What are the key properties of 4-amino-5-N-(2-ethoxyphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-(2-ethoxyphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 515.57 g/mol, XLogP of 2.51, 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-ethoxyphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40631718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).