2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(3-imidazol-1-ylphenyl)acetamide

C27H25FN6OS — CID 86721293

About 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(3-imidazol-1-ylphenyl)acetamide

2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(3-imidazol-1-ylphenyl)acetamide (PubChem CID 86721293) has the molecular formula C27H25FN6OS and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(3-imidazol-1-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(3-imidazol-1-ylphenyl)acetamide
• PubChem CID: 86721293
• Molecular Formula: C27H25FN6OS
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.18
• IUPAC Name: 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(3-imidazol-1-ylphenyl)acetamide
• SMILES: CC(C)(C)n1ncc(-c2nc(CC(=O)Nc3cccc(-n4ccnc4)c3)cs2)c1-c1ccc(F)cc1
• InChI: InChI=1S/C27H25FN6OS/c1-27(2,3)34-25(18-7-9-19(28)10-8-18)23(15-30-34)26-32-21(16-36-26)14-24(35)31-20-5-4-6-22(13-20)33-12-11-29-17-33/h4-13,15-17H,14H2,1-3H3,(H,31,35)
• InChIKey: JLRRTDSBUGZRTB-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(3-imidazol-1-ylphenyl)acetamide?

The IUPAC name of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(3-imidazol-1-ylphenyl)acetamide (CID 86721293) is 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(3-imidazol-1-ylphenyl)acetamide.

What is the SMILES notation for 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(3-imidazol-1-ylphenyl)acetamide?

The canonical SMILES for 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(3-imidazol-1-ylphenyl)acetamide is CC(C)(C)n1ncc(-c2nc(CC(=O)Nc3cccc(-n4ccnc4)c3)cs2)c1-c1ccc(F)cc1.

What is the InChIKey of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(3-imidazol-1-ylphenyl)acetamide?

The InChIKey is JLRRTDSBUGZRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6OS/c1-27(2,3)34-25(18-7-9-19(28)10-8-18)23(15-30-34)26-32-21(16-36-26)14-24(35)31-20-5-4-6-22(13-20)33-12-11-29-17-33/h4-13,15-17H,14H2,1-3H3,(H,31,35).

What are the key properties of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(3-imidazol-1-ylphenyl)acetamide?

2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(3-imidazol-1-ylphenyl)acetamide has a molecular weight of 500.60 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(3-imidazol-1-ylphenyl)acetamide is sourced from PubChem (CID 86721293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).