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

C21H19Cl2N7O2S — CID 68563778

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

2-amino-N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]acetamide (PubChem CID 68563778) has the molecular formula C21H19Cl2N7O2S and a molecular weight of 504.40 g/mol. Its IUPAC name is 2-amino-N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]acetamide
• PubChem CID: 68563778
• Molecular Formula: C21H19Cl2N7O2S
• Molecular Weight: 504.40 g/mol
• Exact Mass: 503.07
• IUPAC Name: 2-amino-N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]acetamide
• SMILES: NCC(=O)NCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1
• InChI: InChI=1S/C21H19Cl2N7O2S/c22-13-2-1-3-14(23)20(13)16-10-27-30-21(29-16)26-11-19-28-15-8-12(4-5-17(15)33-19)32-7-6-25-18(31)9-24/h1-5,8,10H,6-7,9,11,24H2,(H,25,31)(H,26,29,30)
• InChIKey: IZLOHBIYHGJPBD-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 127.94 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	504.40
LogP ≤ 5	3.52
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 2-amino-N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]acetamide?

The IUPAC name of 2-amino-N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]acetamide (CID 68563778) is 2-amino-N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]acetamide.

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

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

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

The InChIKey is IZLOHBIYHGJPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N7O2S/c22-13-2-1-3-14(23)20(13)16-10-27-30-21(29-16)26-11-19-28-15-8-12(4-5-17(15)33-19)32-7-6-25-18(31)9-24/h1-5,8,10H,6-7,9,11,24H2,(H,25,31)(H,26,29,30).

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

2-amino-N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]acetamide has a molecular weight of 504.40 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]acetamide is sourced from PubChem (CID 68563778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).