N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzamide

C22H15FN4O2S2 — CID 55846489

About N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzamide

N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzamide (PubChem CID 55846489) has the molecular formula C22H15FN4O2S2 and a molecular weight of 450.52 g/mol. Its IUPAC name is N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzamide
• PubChem CID: 55846489
• Molecular Formula: C22H15FN4O2S2
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.06
• IUPAC Name: N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzamide
• SMILES: Cc1nc(NC(=O)c2ccccc2-c2ncc(-c3ccccc3F)o2)sc1SCC#N
• InChI: InChI=1S/C22H15FN4O2S2/c1-13-21(30-11-10-24)31-22(26-13)27-19(28)14-6-2-3-7-15(14)20-25-12-18(29-20)16-8-4-5-9-17(16)23/h2-9,12H,11H2,1H3,(H,26,27,28)
• InChIKey: JXUMJPZLXAXDBE-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 91.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzamide?

The IUPAC name of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzamide (CID 55846489) is N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzamide.

What is the SMILES notation for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzamide?

The canonical SMILES for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzamide is Cc1nc(NC(=O)c2ccccc2-c2ncc(-c3ccccc3F)o2)sc1SCC#N.

What is the InChIKey of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzamide?

The InChIKey is JXUMJPZLXAXDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O2S2/c1-13-21(30-11-10-24)31-22(26-13)27-19(28)14-6-2-3-7-15(14)20-25-12-18(29-20)16-8-4-5-9-17(16)23/h2-9,12H,11H2,1H3,(H,26,27,28).

What are the key properties of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzamide?

N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzamide has a molecular weight of 450.52 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzamide is sourced from PubChem (CID 55846489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).