N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C21H15ClFN3O3S — CID 39097245

About N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 39097245) has the molecular formula C21H15ClFN3O3S and a molecular weight of 443.89 g/mol. Its IUPAC name is N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 39097245
• Molecular Formula: C21H15ClFN3O3S
• Molecular Weight: 443.89 g/mol
• Exact Mass: 443.05
• IUPAC Name: N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: COc1ccc(-c2csc(NC(=O)c3c(-c4ccc(F)cc4)noc3C)n2)cc1Cl
• InChI: InChI=1S/C21H15ClFN3O3S/c1-11-18(19(26-29-11)12-3-6-14(23)7-4-12)20(27)25-21-24-16(10-30-21)13-5-8-17(28-2)15(22)9-13/h3-10H,1-2H3,(H,24,25,27)
• InChIKey: XACKSVSOJRHGKV-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.89
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 39097245) is N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is COc1ccc(-c2csc(NC(=O)c3c(-c4ccc(F)cc4)noc3C)n2)cc1Cl.

What is the InChIKey of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is XACKSVSOJRHGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O3S/c1-11-18(19(26-29-11)12-3-6-14(23)7-4-12)20(27)25-21-24-16(10-30-21)13-5-8-17(28-2)15(22)9-13/h3-10H,1-2H3,(H,24,25,27).

What are the key properties of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 443.89 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 39097245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).