2-[2-[1-tert-butyl-5-(3-chlorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)acetamide

C25H31ClN4OS — CID 90191755

About 2-[2-[1-tert-butyl-5-(3-chlorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)acetamide

2-[2-[1-tert-butyl-5-(3-chlorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)acetamide (PubChem CID 90191755) has the molecular formula C25H31ClN4OS and a molecular weight of 471.07 g/mol. Its IUPAC name is 2-[2-[1-tert-butyl-5-(3-chlorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[1-tert-butyl-5-(3-chlorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)acetamide
• PubChem CID: 90191755
• Molecular Formula: C25H31ClN4OS
• Molecular Weight: 471.07 g/mol
• Exact Mass: 470.19
• IUPAC Name: 2-[2-[1-tert-butyl-5-(3-chlorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)acetamide
• SMILES: CC(C)(C)n1ncc(-c2nc(CC(=O)NCC3CCCCC3)cs2)c1-c1cccc(Cl)c1
• InChI: InChI=1S/C25H31ClN4OS/c1-25(2,3)30-23(18-10-7-11-19(26)12-18)21(15-28-30)24-29-20(16-32-24)13-22(31)27-14-17-8-5-4-6-9-17/h7,10-12,15-17H,4-6,8-9,13-14H2,1-3H3,(H,27,31)
• InChIKey: XIVFDCSMODRMAT-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.07
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-[1-tert-butyl-5-(3-chlorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)acetamide (CID 90191755) is 2-[2-[1-tert-butyl-5-(3-chlorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)acetamide.

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

The canonical SMILES for 2-[2-[1-tert-butyl-5-(3-chlorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)acetamide is CC(C)(C)n1ncc(-c2nc(CC(=O)NCC3CCCCC3)cs2)c1-c1cccc(Cl)c1.

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

The InChIKey is XIVFDCSMODRMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4OS/c1-25(2,3)30-23(18-10-7-11-19(26)12-18)21(15-28-30)24-29-20(16-32-24)13-22(31)27-14-17-8-5-4-6-9-17/h7,10-12,15-17H,4-6,8-9,13-14H2,1-3H3,(H,27,31).

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

2-[2-[1-tert-butyl-5-(3-chlorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)acetamide has a molecular weight of 471.07 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-tert-butyl-5-(3-chlorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)acetamide is sourced from PubChem (CID 90191755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).