N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide

C40H36ClN13O3S3 — CID 168958871

About N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide

N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide (PubChem CID 168958871) has the molecular formula C40H36ClN13O3S3 and a molecular weight of 878.47 g/mol. Its IUPAC name is N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 168958871
• Molecular Formula: C40H36ClN13O3S3
• Molecular Weight: 878.47 g/mol
• Exact Mass: 877.19
• IUPAC Name: N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide
• SMILES: CCCSc1nc(NCCOCCNC(=O)c2cnc(/N=N/c3c(-c4ccccc4)[nH]n(-c4nc(-c5ccccc5)cs4)c3=O)s2)c2nnn(Cc3ccc(Cl)cc3)c2n1
• InChI: InChI=1S/C40H36ClN13O3S3/c1-2-21-58-39-46-34(33-35(47-39)53(52-49-33)23-25-13-15-28(41)16-14-25)42-17-19-57-20-18-43-36(55)30-22-44-38(60-30)50-48-32-31(27-11-7-4-8-12-27)51-54(37(32)56)40-45-29(24-59-40)26-9-5-3-6-10-26/h3-16,22,24,51H,2,17-21,23H2,1H3,(H,43,55)(H,42,46,47)/b50-48+
• InChIKey: DAFLVCIIOKQJGI-ZFBWPEOOSA-N
• XLogP: 8.43
• TPSA: 195.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.47
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide (CID 168958871) is N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide is CCCSc1nc(NCCOCCNC(=O)c2cnc(/N=N/c3c(-c4ccccc4)[nH]n(-c4nc(-c5ccccc5)cs4)c3=O)s2)c2nnn(Cc3ccc(Cl)cc3)c2n1.

What is the InChIKey of N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide?

The InChIKey is DAFLVCIIOKQJGI-ZFBWPEOOSA-N. The full InChI is InChI=1S/C40H36ClN13O3S3/c1-2-21-58-39-46-34(33-35(47-39)53(52-49-33)23-25-13-15-28(41)16-14-25)42-17-19-57-20-18-43-36(55)30-22-44-38(60-30)50-48-32-31(27-11-7-4-8-12-27)51-54(37(32)56)40-45-29(24-59-40)26-9-5-3-6-10-26/h3-16,22,24,51H,2,17-21,23H2,1H3,(H,43,55)(H,42,46,47)/b50-48+.

What are the key properties of N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide?

N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 878.47 g/mol, XLogP of 8.43, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 168958871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).