2-[(4-fluorophenyl)methyl-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide

C26H32FN7O2S — CID 86763841

About 2-[(4-fluorophenyl)methyl-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide

2-[(4-fluorophenyl)methyl-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide (PubChem CID 86763841) has the molecular formula C26H32FN7O2S and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 86763841
• Molecular Formula: C26H32FN7O2S
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.23
• IUPAC Name: 2-[(4-fluorophenyl)methyl-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
• SMILES: C=CCN1CCN(CC(=O)N(Cc2ccc(F)cc2)c2ncc(C(=O)NCCCn3ccnc3)s2)CC1
• InChI: InChI=1S/C26H32FN7O2S/c1-2-10-31-13-15-32(16-14-31)19-24(35)34(18-21-4-6-22(27)7-5-21)26-30-17-23(37-26)25(36)29-8-3-11-33-12-9-28-20-33/h2,4-7,9,12,17,20H,1,3,8,10-11,13-16,18-19H2,(H,29,36)
• InChIKey: DJOSIHPFOFVUMK-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide (CID 86763841) is 2-[(4-fluorophenyl)methyl-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[(4-fluorophenyl)methyl-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[(4-fluorophenyl)methyl-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide is C=CCN1CCN(CC(=O)N(Cc2ccc(F)cc2)c2ncc(C(=O)NCCCn3ccnc3)s2)CC1.

What is the InChIKey of 2-[(4-fluorophenyl)methyl-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?

The InChIKey is DJOSIHPFOFVUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7O2S/c1-2-10-31-13-15-32(16-14-31)19-24(35)34(18-21-4-6-22(27)7-5-21)26-30-17-23(37-26)25(36)29-8-3-11-33-12-9-28-20-33/h2,4-7,9,12,17,20H,1,3,8,10-11,13-16,18-19H2,(H,29,36).

What are the key properties of 2-[(4-fluorophenyl)methyl-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?

2-[(4-fluorophenyl)methyl-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 2.64, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 86763841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).