N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methyl-2-(1,3-thiazol-2-yl)acetamide

C25H22FN3O4S2 — CID 58541243

About N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methyl-2-(1,3-thiazol-2-yl)acetamide

N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methyl-2-(1,3-thiazol-2-yl)acetamide (PubChem CID 58541243) has the molecular formula C25H22FN3O4S2 and a molecular weight of 511.60 g/mol. Its IUPAC name is N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methyl-2-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methyl-2-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 58541243
• Molecular Formula: C25H22FN3O4S2
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.10
• IUPAC Name: N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methyl-2-(1,3-thiazol-2-yl)acetamide
• SMILES: COc1cccc(F)c1Oc1ccc(N(C)C(=O)Cc2nccs2)cc1CC(=O)Cc1nccs1
• InChI: InChI=1S/C25H22FN3O4S2/c1-29(24(31)15-23-28-9-11-35-23)17-6-7-20(33-25-19(26)4-3-5-21(25)32-2)16(12-17)13-18(30)14-22-27-8-10-34-22/h3-12H,13-15H2,1-2H3
• InChIKey: KJYJTCQZVLIKCT-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 81.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methyl-2-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methyl-2-(1,3-thiazol-2-yl)acetamide (CID 58541243) is N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methyl-2-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methyl-2-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methyl-2-(1,3-thiazol-2-yl)acetamide is COc1cccc(F)c1Oc1ccc(N(C)C(=O)Cc2nccs2)cc1CC(=O)Cc1nccs1.

What is the InChIKey of N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methyl-2-(1,3-thiazol-2-yl)acetamide?

The InChIKey is KJYJTCQZVLIKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S2/c1-29(24(31)15-23-28-9-11-35-23)17-6-7-20(33-25-19(26)4-3-5-21(25)32-2)16(12-17)13-18(30)14-22-27-8-10-34-22/h3-12H,13-15H2,1-2H3.

What are the key properties of N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methyl-2-(1,3-thiazol-2-yl)acetamide?

N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methyl-2-(1,3-thiazol-2-yl)acetamide has a molecular weight of 511.60 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methyl-2-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 58541243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).