2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide

C30H31FN4O2S — CID 1166621

About 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide

2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 1166621) has the molecular formula C30H31FN4O2S and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 1166621
• Molecular Formula: C30H31FN4O2S
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.22
• IUPAC Name: 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: Cc1cc(C)c(NC(=O)Cn2c(-c3ccc(F)cc3)cnc2SCC(=O)Nc2c(C)cccc2C)c(C)c1
• InChI: InChI=1S/C30H31FN4O2S/c1-18-13-21(4)29(22(5)14-18)33-26(36)16-35-25(23-9-11-24(31)12-10-23)15-32-30(35)38-17-27(37)34-28-19(2)7-6-8-20(28)3/h6-15H,16-17H2,1-5H3,(H,33,36)(H,34,37)
• InChIKey: ZXLKLQWNMUDJOG-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 1166621) is 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide.

What is the SMILES notation for 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The canonical SMILES for 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)Cn2c(-c3ccc(F)cc3)cnc2SCC(=O)Nc2c(C)cccc2C)c(C)c1.

What is the InChIKey of 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The InChIKey is ZXLKLQWNMUDJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O2S/c1-18-13-21(4)29(22(5)14-18)33-26(36)16-35-25(23-9-11-24(31)12-10-23)15-32-30(35)38-17-27(37)34-28-19(2)7-6-8-20(28)3/h6-15H,16-17H2,1-5H3,(H,33,36)(H,34,37).

What are the key properties of 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide?

2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 530.67 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 1166621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).