2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

C22H22FN3O3S — CID 53169178

About 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 53169178) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 53169178
• Molecular Formula: C22H22FN3O3S
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.14
• IUPAC Name: 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
• SMILES: COc1ccc(CNC(=O)c2sc(CC(=O)Nc3ccc(C)c(F)c3)nc2C)cc1
• InChI: InChI=1S/C22H22FN3O3S/c1-13-4-7-16(10-18(13)23)26-19(27)11-20-25-14(2)21(30-20)22(28)24-12-15-5-8-17(29-3)9-6-15/h4-10H,11-12H2,1-3H3,(H,24,28)(H,26,27)
• InChIKey: QEISDUUIELKLPU-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 53169178) is 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc(CNC(=O)c2sc(CC(=O)Nc3ccc(C)c(F)c3)nc2C)cc1.

What is the InChIKey of 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is QEISDUUIELKLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-13-4-7-16(10-18(13)23)26-19(27)11-20-25-14(2)21(30-20)22(28)24-12-15-5-8-17(29-3)9-6-15/h4-10H,11-12H2,1-3H3,(H,24,28)(H,26,27).

What are the key properties of 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?

2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 53169178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).