2-[2-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide

C25H21FN2O3S — CID 46066918

About 2-[2-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide

2-[2-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 46066918) has the molecular formula C25H21FN2O3S and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 46066918
• Molecular Formula: C25H21FN2O3S
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.13
• IUPAC Name: 2-[2-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(NC(=O)c2csc(-c3ccc(OCc4cccc(C)c4)cc3F)n2)cc1
• InChI: InChI=1S/C25H21FN2O3S/c1-16-4-3-5-17(12-16)14-31-20-10-11-21(22(26)13-20)25-28-23(15-32-25)24(29)27-18-6-8-19(30-2)9-7-18/h3-13,15H,14H2,1-2H3,(H,27,29)
• InChIKey: OTCMYTXGIUHVQJ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[2-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide (CID 46066918) is 2-[2-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[2-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[2-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide is COc1ccc(NC(=O)c2csc(-c3ccc(OCc4cccc(C)c4)cc3F)n2)cc1.

What is the InChIKey of 2-[2-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide?

The InChIKey is OTCMYTXGIUHVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3S/c1-16-4-3-5-17(12-16)14-31-20-10-11-21(22(26)13-20)25-28-23(15-32-25)24(29)27-18-6-8-19(30-2)9-7-18/h3-13,15H,14H2,1-2H3,(H,27,29).

What are the key properties of 2-[2-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide?

2-[2-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46066918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).