3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide

C23H25N7O5S — CID 90773794

About 3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide

3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide (PubChem CID 90773794) has the molecular formula C23H25N7O5S and a molecular weight of 511.56 g/mol. Its IUPAC name is 3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide
• PubChem CID: 90773794
• Molecular Formula: C23H25N7O5S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.16
• IUPAC Name: 3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide
• SMILES: CS(=O)(=O)Nc1ccc(-c2noc(CCC(=O)NCCCNC3=C4C=CC=CC4C(=O)N=N3)n2)cc1
• InChI: InChI=1S/C23H25N7O5S/c1-36(33,34)30-16-9-7-15(8-10-16)21-26-20(35-29-21)12-11-19(31)24-13-4-14-25-22-17-5-2-3-6-18(17)23(32)28-27-22/h2-3,5-10,18,25,30H,4,11-14H2,1H3,(H,24,31)
• InChIKey: QLOVCIZIZNDNMA-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 168.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	2.08
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 3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide?

The IUPAC name of 3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide (CID 90773794) is 3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide.

What is the SMILES notation for 3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide?

The canonical SMILES for 3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide is CS(=O)(=O)Nc1ccc(-c2noc(CCC(=O)NCCCNC3=C4C=CC=CC4C(=O)N=N3)n2)cc1.

What is the InChIKey of 3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide?

The InChIKey is QLOVCIZIZNDNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O5S/c1-36(33,34)30-16-9-7-15(8-10-16)21-26-20(35-29-21)12-11-19(31)24-13-4-14-25-22-17-5-2-3-6-18(17)23(32)28-27-22/h2-3,5-10,18,25,30H,4,11-14H2,1H3,(H,24,31).

What are the key properties of 3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide?

3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide has a molecular weight of 511.56 g/mol, XLogP of 2.08, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide is sourced from PubChem (CID 90773794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).