3-methoxy-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide

C27H26N4O4S — CID 18912887

About 3-methoxy-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide

3-methoxy-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18912887) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is 3-methoxy-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
• PubChem CID: 18912887
• Molecular Formula: C27H26N4O4S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.17
• IUPAC Name: 3-methoxy-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)c2cccc(OC)c2)c1)C(=O)NC1=NN(c2ccccc2)C(=O)C1
• InChI: InChI=1S/C27H26N4O4S/c1-3-23(27(34)29-24-17-25(32)31(30-24)20-11-5-4-6-12-20)36-22-14-8-10-19(16-22)28-26(33)18-9-7-13-21(15-18)35-2/h4-16,23H,3,17H2,1-2H3,(H,28,33)(H,29,30,34)
• InChIKey: WAZNTWWYRFGWLK-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide?

The IUPAC name of 3-methoxy-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide (CID 18912887) is 3-methoxy-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 3-methoxy-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 3-methoxy-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2cccc(OC)c2)c1)C(=O)NC1=NN(c2ccccc2)C(=O)C1.

What is the InChIKey of 3-methoxy-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide?

The InChIKey is WAZNTWWYRFGWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-3-23(27(34)29-24-17-25(32)31(30-24)20-11-5-4-6-12-20)36-22-14-8-10-19(16-22)28-26(33)18-9-7-13-21(15-18)35-2/h4-16,23H,3,17H2,1-2H3,(H,28,33)(H,29,30,34).

What are the key properties of 3-methoxy-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide?

3-methoxy-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 502.60 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18912887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).