S-[4-[[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

C24H22N4O3S — CID 56529469

About S-[4-[[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56529469) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is S-[4-[[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

• Compound Name: S-[4-[[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
• PubChem CID: 56529469
• Molecular Formula: C24H22N4O3S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.14
• IUPAC Name: S-[4-[[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
• SMILES: Cc1ccc(-c2cc(C(=O)Nc3ccc(SC(=O)N(C)C)cc3)c3c(C)noc3n2)cc1
• InChI: InChI=1S/C24H22N4O3S/c1-14-5-7-16(8-6-14)20-13-19(21-15(2)27-31-23(21)26-20)22(29)25-17-9-11-18(12-10-17)32-24(30)28(3)4/h5-13H,1-4H3,(H,25,29)
• InChIKey: XAVYDQIDUBBUBN-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[4-[[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?

The IUPAC name of S-[4-[[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56529469) is S-[4-[[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.

What is the SMILES notation for S-[4-[[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?

The canonical SMILES for S-[4-[[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is Cc1ccc(-c2cc(C(=O)Nc3ccc(SC(=O)N(C)C)cc3)c3c(C)noc3n2)cc1.

What is the InChIKey of S-[4-[[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?

The InChIKey is XAVYDQIDUBBUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-14-5-7-16(8-6-14)20-13-19(21-15(2)27-31-23(21)26-20)22(29)25-17-9-11-18(12-10-17)32-24(30)28(3)4/h5-13H,1-4H3,(H,25,29).

What are the key properties of S-[4-[[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?

S-[4-[[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 446.53 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-[4-[[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56529469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).