N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide

C24H22N4O3S — CID 4048603

About N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide

N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide (PubChem CID 4048603) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

• Compound Name: N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide
• PubChem CID: 4048603
• Molecular Formula: C24H22N4O3S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.14
• IUPAC Name: N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide
• SMILES: CCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2C)cc1
• InChI: InChI=1S/C24H22N4O3S/c1-3-13-30-18-9-6-16(7-10-18)22(29)28-24(32)26-19-11-8-17(14-15(19)2)23-27-21-20(31-23)5-4-12-25-21/h4-12,14H,3,13H2,1-2H3,(H2,26,28,29,32)
• InChIKey: DHVGORMVEPYKIZ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 89.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide?

The IUPAC name of N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide (CID 4048603) is N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide.

What is the SMILES notation for N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide?

The canonical SMILES for N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2C)cc1.

What is the InChIKey of N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide?

The InChIKey is DHVGORMVEPYKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-3-13-30-18-9-6-16(7-10-18)22(29)28-24(32)26-19-11-8-17(14-15(19)2)23-27-21-20(31-23)5-4-12-25-21/h4-12,14H,3,13H2,1-2H3,(H2,26,28,29,32).

What are the key properties of N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide?

N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide has a molecular weight of 446.53 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 4048603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).