2-[2-[[4-(3,4-dichloroanilino)-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide

C21H16Cl2FN7OS — CID 88917245

About 2-[2-[[4-(3,4-dichloroanilino)-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide

2-[2-[[4-(3,4-dichloroanilino)-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 88917245) has the molecular formula C21H16Cl2FN7OS and a molecular weight of 504.38 g/mol. Its IUPAC name is 2-[2-[[4-(3,4-dichloroanilino)-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[[4-(3,4-dichloroanilino)-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 88917245
• Molecular Formula: C21H16Cl2FN7OS
• Molecular Weight: 504.38 g/mol
• Exact Mass: 503.05
• IUPAC Name: 2-[2-[[4-(3,4-dichloroanilino)-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide
• SMILES: Cc1nc(Nc2ccc(Cl)c(Cl)c2)nc(Nc2ncc(CC(=O)Nc3cccc(F)c3)s2)n1
• InChI: InChI=1S/C21H16Cl2FN7OS/c1-11-26-19(29-14-5-6-16(22)17(23)8-14)30-20(27-11)31-21-25-10-15(33-21)9-18(32)28-13-4-2-3-12(24)7-13/h2-8,10H,9H2,1H3,(H,28,32)(H2,25,26,27,29,30,31)
• InChIKey: ROVRBRRMZFHEJJ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 104.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.38
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(3,4-dichloroanilino)-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[2-[[4-(3,4-dichloroanilino)-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide (CID 88917245) is 2-[2-[[4-(3,4-dichloroanilino)-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-[[4-(3,4-dichloroanilino)-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-[[4-(3,4-dichloroanilino)-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide is Cc1nc(Nc2ccc(Cl)c(Cl)c2)nc(Nc2ncc(CC(=O)Nc3cccc(F)c3)s2)n1.

What is the InChIKey of 2-[2-[[4-(3,4-dichloroanilino)-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide?

The InChIKey is ROVRBRRMZFHEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN7OS/c1-11-26-19(29-14-5-6-16(22)17(23)8-14)30-20(27-11)31-21-25-10-15(33-21)9-18(32)28-13-4-2-3-12(24)7-13/h2-8,10H,9H2,1H3,(H,28,32)(H2,25,26,27,29,30,31).

What are the key properties of 2-[2-[[4-(3,4-dichloroanilino)-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide?

2-[2-[[4-(3,4-dichloroanilino)-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 504.38 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-(3,4-dichloroanilino)-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 88917245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).