4-(4-chlorophenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide

C22H21ClN2O3S — CID 108738324

About 4-(4-chlorophenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide

4-(4-chlorophenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide (PubChem CID 108738324) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide
• PubChem CID: 108738324
• Molecular Formula: C22H21ClN2O3S
• Molecular Weight: 428.94 g/mol
• Exact Mass: 428.10
• IUPAC Name: 4-(4-chlorophenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide
• SMILES: COc1ccc(-c2nc(NC(=O)CCC(=O)c3ccc(Cl)cc3)sc2C)cc1C
• InChI: InChI=1S/C22H21ClN2O3S/c1-13-12-16(6-10-19(13)28-3)21-14(2)29-22(25-21)24-20(27)11-9-18(26)15-4-7-17(23)8-5-15/h4-8,10,12H,9,11H2,1-3H3,(H,24,25,27)
• InChIKey: ATCFGIVVAOCKNL-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.94
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide?

The IUPAC name of 4-(4-chlorophenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide (CID 108738324) is 4-(4-chlorophenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide.

What is the SMILES notation for 4-(4-chlorophenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide?

The canonical SMILES for 4-(4-chlorophenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide is COc1ccc(-c2nc(NC(=O)CCC(=O)c3ccc(Cl)cc3)sc2C)cc1C.

What is the InChIKey of 4-(4-chlorophenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide?

The InChIKey is ATCFGIVVAOCKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c1-13-12-16(6-10-19(13)28-3)21-14(2)29-22(25-21)24-20(27)11-9-18(26)15-4-7-17(23)8-5-15/h4-8,10,12H,9,11H2,1-3H3,(H,24,25,27).

What are the key properties of 4-(4-chlorophenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide?

4-(4-chlorophenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide has a molecular weight of 428.94 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 108738324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).