3-methyl-N-[4-[5-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butanamide

C25H29N7O4S — CID 22343078

About 3-methyl-N-[4-[5-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butanamide

3-methyl-N-[4-[5-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butanamide (PubChem CID 22343078) has the molecular formula C25H29N7O4S and a molecular weight of 523.62 g/mol. Its IUPAC name is 3-methyl-N-[4-[5-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[4-[5-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butanamide
• PubChem CID: 22343078
• Molecular Formula: C25H29N7O4S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.20
• IUPAC Name: 3-methyl-N-[4-[5-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butanamide
• SMILES: CC(C)CC(=O)Nc1cc(-c2noc(CCC(=O)NCCCNc3n[nH]c(=O)c4ccccc34)n2)cs1
• InChI: InChI=1S/C25H29N7O4S/c1-15(2)12-20(34)28-22-13-16(14-37-22)23-29-21(36-32-23)9-8-19(33)26-10-5-11-27-24-17-6-3-4-7-18(17)25(35)31-30-24/h3-4,6-7,13-15H,5,8-12H2,1-2H3,(H,26,33)(H,27,30)(H,28,34)(H,31,35)
• InChIKey: QUMNTIFEVRKKKM-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 154.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
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-methyl-N-[4-[5-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butanamide?

The IUPAC name of 3-methyl-N-[4-[5-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butanamide (CID 22343078) is 3-methyl-N-[4-[5-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butanamide.

What is the SMILES notation for 3-methyl-N-[4-[5-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butanamide?

The canonical SMILES for 3-methyl-N-[4-[5-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butanamide is CC(C)CC(=O)Nc1cc(-c2noc(CCC(=O)NCCCNc3n[nH]c(=O)c4ccccc34)n2)cs1.

What is the InChIKey of 3-methyl-N-[4-[5-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butanamide?

The InChIKey is QUMNTIFEVRKKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4S/c1-15(2)12-20(34)28-22-13-16(14-37-22)23-29-21(36-32-23)9-8-19(33)26-10-5-11-27-24-17-6-3-4-7-18(17)25(35)31-30-24/h3-4,6-7,13-15H,5,8-12H2,1-2H3,(H,26,33)(H,27,30)(H,28,34)(H,31,35).

What are the key properties of 3-methyl-N-[4-[5-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butanamide?

3-methyl-N-[4-[5-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butanamide has a molecular weight of 523.62 g/mol, XLogP of 3.57, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[4-[5-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butanamide is sourced from PubChem (CID 22343078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).