5-[(3-methylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C24H26N4O2S — CID 53086397

About 5-[(3-methylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[(3-methylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 53086397) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3-methylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 53086397
• Molecular Formula: C24H26N4O2S
• Molecular Weight: 434.57 g/mol
• Exact Mass: 434.18
• IUPAC Name: 5-[(3-methylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: CSc1ccc(CNC(=O)c2cc3n(n2)CCCN(Cc2cccc(C)c2)C3=O)cc1
• InChI: InChI=1S/C24H26N4O2S/c1-17-5-3-6-19(13-17)16-27-11-4-12-28-22(24(27)30)14-21(26-28)23(29)25-15-18-7-9-20(31-2)10-8-18/h3,5-10,13-14H,4,11-12,15-16H2,1-2H3,(H,25,29)
• InChIKey: WBQSUXLDJNATRW-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.57
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of 5-[(3-methylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 53086397) is 5-[(3-methylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for 5-[(3-methylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for 5-[(3-methylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CSc1ccc(CNC(=O)c2cc3n(n2)CCCN(Cc2cccc(C)c2)C3=O)cc1.

What is the InChIKey of 5-[(3-methylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is WBQSUXLDJNATRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-17-5-3-6-19(13-17)16-27-11-4-12-28-22(24(27)30)14-21(26-28)23(29)25-15-18-7-9-20(31-2)10-8-18/h3,5-10,13-14H,4,11-12,15-16H2,1-2H3,(H,25,29).

What are the key properties of 5-[(3-methylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

5-[(3-methylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 434.57 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-methylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 53086397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).