2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide

C26H23Cl2FN4OS — CID 3693421

About 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide

2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (PubChem CID 3693421) has the molecular formula C26H23Cl2FN4OS and a molecular weight of 529.47 g/mol. Its IUPAC name is 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
• PubChem CID: 3693421
• Molecular Formula: C26H23Cl2FN4OS
• Molecular Weight: 529.47 g/mol
• Exact Mass: 528.10
• IUPAC Name: 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
• SMILES: O=C(CN(Cc1ccccc1)c1nc(Cc2ccc(F)cc2)ns1)NCCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H23Cl2FN4OS/c27-21-9-8-20(23(28)15-21)12-13-30-25(34)17-33(16-19-4-2-1-3-5-19)26-31-24(32-35-26)14-18-6-10-22(29)11-7-18/h1-11,15H,12-14,16-17H2,(H,30,34)
• InChIKey: SQNGZWLPQBQZBU-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?

The IUPAC name of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (CID 3693421) is 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide.

What is the SMILES notation for 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?

The canonical SMILES for 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide is O=C(CN(Cc1ccccc1)c1nc(Cc2ccc(F)cc2)ns1)NCCc1ccc(Cl)cc1Cl.

What is the InChIKey of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?

The InChIKey is SQNGZWLPQBQZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2FN4OS/c27-21-9-8-20(23(28)15-21)12-13-30-25(34)17-33(16-19-4-2-1-3-5-19)26-31-24(32-35-26)14-18-6-10-22(29)11-7-18/h1-11,15H,12-14,16-17H2,(H,30,34).

What are the key properties of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?

2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide has a molecular weight of 529.47 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide is sourced from PubChem (CID 3693421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).