2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide

C26H28ClN3O3S — CID 55388125

About 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide

2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 55388125) has the molecular formula C26H28ClN3O3S and a molecular weight of 498.05 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 55388125
• Molecular Formula: C26H28ClN3O3S
• Molecular Weight: 498.05 g/mol
• Exact Mass: 497.15
• IUPAC Name: 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide
• SMILES: Cc1cccc(NC(=O)CN(CC2CCCO2)C(=O)Cc2csc(-c3ccccc3Cl)n2)c1C
• InChI: InChI=1S/C26H28ClN3O3S/c1-17-7-5-11-23(18(17)2)29-24(31)15-30(14-20-8-6-12-33-20)25(32)13-19-16-34-26(28-19)21-9-3-4-10-22(21)27/h3-5,7,9-11,16,20H,6,8,12-15H2,1-2H3,(H,29,31)
• InChIKey: ZUVNWHUBWWAZIR-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.05
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide (CID 55388125) is 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide is Cc1cccc(NC(=O)CN(CC2CCCO2)C(=O)Cc2csc(-c3ccccc3Cl)n2)c1C.

What is the InChIKey of 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is ZUVNWHUBWWAZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3S/c1-17-7-5-11-23(18(17)2)29-24(31)15-30(14-20-8-6-12-33-20)25(32)13-19-16-34-26(28-19)21-9-3-4-10-22(21)27/h3-5,7,9-11,16,20H,6,8,12-15H2,1-2H3,(H,29,31).

What are the key properties of 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide?

2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 498.05 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 55388125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).