N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]-2-hydroxyacetamide

C21H18Cl2N6O3S — CID 68563722

About N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]-2-hydroxyacetamide

N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]-2-hydroxyacetamide (PubChem CID 68563722) has the molecular formula C21H18Cl2N6O3S and a molecular weight of 505.39 g/mol. Its IUPAC name is N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]-2-hydroxyacetamide
• PubChem CID: 68563722
• Molecular Formula: C21H18Cl2N6O3S
• Molecular Weight: 505.39 g/mol
• Exact Mass: 504.05
• IUPAC Name: N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]-2-hydroxyacetamide
• SMILES: O=C(CO)NCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1
• InChI: InChI=1S/C21H18Cl2N6O3S/c22-13-2-1-3-14(23)20(13)16-9-26-29-21(28-16)25-10-19-27-15-8-12(4-5-17(15)33-19)32-7-6-24-18(31)11-30/h1-5,8-9,30H,6-7,10-11H2,(H,24,31)(H,25,28,29)
• InChIKey: QLHTZMDJQLWNNL-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 122.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.39
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]-2-hydroxyacetamide?

The IUPAC name of N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]-2-hydroxyacetamide (CID 68563722) is N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]-2-hydroxyacetamide.

What is the SMILES notation for N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]-2-hydroxyacetamide?

The canonical SMILES for N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]-2-hydroxyacetamide is O=C(CO)NCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1.

What is the InChIKey of N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]-2-hydroxyacetamide?

The InChIKey is QLHTZMDJQLWNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N6O3S/c22-13-2-1-3-14(23)20(13)16-9-26-29-21(28-16)25-10-19-27-15-8-12(4-5-17(15)33-19)32-7-6-24-18(31)11-30/h1-5,8-9,30H,6-7,10-11H2,(H,24,31)(H,25,28,29).

What are the key properties of N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]-2-hydroxyacetamide?

N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]-2-hydroxyacetamide has a molecular weight of 505.39 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]-2-hydroxyacetamide is sourced from PubChem (CID 68563722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).