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

C24H18N4O3S — CID 1340380

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

3-methyl-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 1340380) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-methyl-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
• PubChem CID: 1340380
• Molecular Formula: C24H18N4O3S
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.11
• IUPAC Name: 3-methyl-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
• SMILES: Cc1c(NC(=S)NC(=O)c2oc3ccccc3c2C)cccc1-c1nc2ncccc2o1
• InChI: InChI=1S/C24H18N4O3S/c1-13-16(23-27-21-19(31-23)11-6-12-25-21)8-5-9-17(13)26-24(32)28-22(29)20-14(2)15-7-3-4-10-18(15)30-20/h3-12H,1-2H3,(H2,26,28,29,32)
• InChIKey: JVTGCNDMWIGVBK-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.50
LogP ≤ 5	5.38
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 3-methyl-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?

The IUPAC name of 3-methyl-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (CID 1340380) is 3-methyl-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 3-methyl-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is Cc1c(NC(=S)NC(=O)c2oc3ccccc3c2C)cccc1-c1nc2ncccc2o1.

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

The InChIKey is JVTGCNDMWIGVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S/c1-13-16(23-27-21-19(31-23)11-6-12-25-21)8-5-9-17(13)26-24(32)28-22(29)20-14(2)15-7-3-4-10-18(15)30-20/h3-12H,1-2H3,(H2,26,28,29,32).

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

3-methyl-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1340380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).