N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide

C23H19ClN4O3S — CID 55468007

About N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide

N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide (PubChem CID 55468007) has the molecular formula C23H19ClN4O3S and a molecular weight of 466.95 g/mol. Its IUPAC name is N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
• PubChem CID: 55468007
• Molecular Formula: C23H19ClN4O3S
• Molecular Weight: 466.95 g/mol
• Exact Mass: 466.09
• IUPAC Name: N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
• SMILES: COc1ccc(-c2csc(NC(=O)C(=O)c3c(C)nn(-c4ccccc4)c3C)n2)cc1Cl
• InChI: InChI=1S/C23H19ClN4O3S/c1-13-20(14(2)28(27-13)16-7-5-4-6-8-16)21(29)22(30)26-23-25-18(12-32-23)15-9-10-19(31-3)17(24)11-15/h4-12H,1-3H3,(H,25,26,30)
• InChIKey: BMANLYHLFLQVOD-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.95
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide?

The IUPAC name of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide (CID 55468007) is N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide.

What is the SMILES notation for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide?

The canonical SMILES for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide is COc1ccc(-c2csc(NC(=O)C(=O)c3c(C)nn(-c4ccccc4)c3C)n2)cc1Cl.

What is the InChIKey of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide?

The InChIKey is BMANLYHLFLQVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3S/c1-13-20(14(2)28(27-13)16-7-5-4-6-8-16)21(29)22(30)26-23-25-18(12-32-23)15-9-10-19(31-3)17(24)11-15/h4-12H,1-3H3,(H,25,26,30).

What are the key properties of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide?

N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide has a molecular weight of 466.95 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide is sourced from PubChem (CID 55468007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).