N-(2-chlorophenyl)-2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide

C21H25ClN4OS — CID 46265481

About N-(2-chlorophenyl)-2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide

N-(2-chlorophenyl)-2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide (PubChem CID 46265481) has the molecular formula C21H25ClN4OS and a molecular weight of 416.98 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide
• PubChem CID: 46265481
• Molecular Formula: C21H25ClN4OS
• Molecular Weight: 416.98 g/mol
• Exact Mass: 416.14
• IUPAC Name: N-(2-chlorophenyl)-2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide
• SMILES: Cc1nn(-c2nc(CC(=O)Nc3ccccc3Cl)cs2)c(C)c1CCC(C)C
• InChI: InChI=1S/C21H25ClN4OS/c1-13(2)9-10-17-14(3)25-26(15(17)4)21-23-16(12-28-21)11-20(27)24-19-8-6-5-7-18(19)22/h5-8,12-13H,9-11H2,1-4H3,(H,24,27)
• InChIKey: NSCMUNRXKIISGE-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.98
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide (CID 46265481) is N-(2-chlorophenyl)-2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for N-(2-chlorophenyl)-2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for N-(2-chlorophenyl)-2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide is Cc1nn(-c2nc(CC(=O)Nc3ccccc3Cl)cs2)c(C)c1CCC(C)C.

What is the InChIKey of N-(2-chlorophenyl)-2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide?

The InChIKey is NSCMUNRXKIISGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4OS/c1-13(2)9-10-17-14(3)25-26(15(17)4)21-23-16(12-28-21)11-20(27)24-19-8-6-5-7-18(19)22/h5-8,12-13H,9-11H2,1-4H3,(H,24,27).

What are the key properties of N-(2-chlorophenyl)-2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide?

N-(2-chlorophenyl)-2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 416.98 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[2-[3,5-dimethyl-4-(3-methylbutyl)pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 46265481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).