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

C21H26FN5O4S — CID 40651960

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

4-amino-5-N-cyclopentyl-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40651960) has the molecular formula C21H26FN5O4S and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-amino-5-N-cyclopentyl-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-cyclopentyl-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40651960
• Molecular Formula: C21H26FN5O4S
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.17
• IUPAC Name: 4-amino-5-N-cyclopentyl-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)C1CCCC1
• InChI: InChI=1S/C21H26FN5O4S/c1-31-11-10-25-20(29)17(12-6-8-13(22)9-7-12)27(14-4-2-3-5-14)21(30)18-15(23)16(19(24)28)26-32-18/h6-9,14,17H,2-5,10-11,23H2,1H3,(H2,24,28)(H,25,29)/t17-/m1/s1
• InChIKey: GFILMDCEEZLYFX-QGZVFWFLSA-N
• XLogP: 1.85
• TPSA: 140.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-cyclopentyl-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-cyclopentyl-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 40651960) is 4-amino-5-N-cyclopentyl-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-cyclopentyl-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-cyclopentyl-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)C1CCCC1.

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

The InChIKey is GFILMDCEEZLYFX-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26FN5O4S/c1-31-11-10-25-20(29)17(12-6-8-13(22)9-7-12)27(14-4-2-3-5-14)21(30)18-15(23)16(19(24)28)26-32-18/h6-9,14,17H,2-5,10-11,23H2,1H3,(H2,24,28)(H,25,29)/t17-/m1/s1.

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

4-amino-5-N-cyclopentyl-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 463.54 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-cyclopentyl-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40651960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).