N-benzyl-2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-methyl-1,3-thiazole-4-carboxamide

C25H20ClFN2O2S — CID 46066950

About N-benzyl-2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-methyl-1,3-thiazole-4-carboxamide

N-benzyl-2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 46066950) has the molecular formula C25H20ClFN2O2S and a molecular weight of 466.97 g/mol. Its IUPAC name is N-benzyl-2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 46066950
• Molecular Formula: C25H20ClFN2O2S
• Molecular Weight: 466.97 g/mol
• Exact Mass: 466.09
• IUPAC Name: N-benzyl-2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-methyl-1,3-thiazole-4-carboxamide
• SMILES: CN(Cc1ccccc1)C(=O)c1csc(-c2ccc(OCc3cccc(Cl)c3)cc2F)n1
• InChI: InChI=1S/C25H20ClFN2O2S/c1-29(14-17-6-3-2-4-7-17)25(30)23-16-32-24(28-23)21-11-10-20(13-22(21)27)31-15-18-8-5-9-19(26)12-18/h2-13,16H,14-15H2,1H3
• InChIKey: QWUIFBQBOXWGOF-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.97
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-methyl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-benzyl-2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 46066950) is N-benzyl-2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-methyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-benzyl-2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-methyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-benzyl-2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-methyl-1,3-thiazole-4-carboxamide is CN(Cc1ccccc1)C(=O)c1csc(-c2ccc(OCc3cccc(Cl)c3)cc2F)n1.

What is the InChIKey of N-benzyl-2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-methyl-1,3-thiazole-4-carboxamide?

The InChIKey is QWUIFBQBOXWGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O2S/c1-29(14-17-6-3-2-4-7-17)25(30)23-16-32-24(28-23)21-11-10-20(13-22(21)27)31-15-18-8-5-9-19(26)12-18/h2-13,16H,14-15H2,1H3.

What are the key properties of N-benzyl-2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-methyl-1,3-thiazole-4-carboxamide?

N-benzyl-2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 466.97 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46066950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).