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

C26H20N4O3S — CID 1346233

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

3-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide (PubChem CID 1346233) has the molecular formula C26H20N4O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is 3-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
• PubChem CID: 1346233
• Molecular Formula: C26H20N4O3S
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.13
• IUPAC Name: 3-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
• SMILES: COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1C
• InChI: InChI=1S/C26H20N4O3S/c1-15-9-10-18(25-29-23-21(33-25)8-5-11-27-23)13-20(15)28-26(34)30-24(31)19-12-16-6-3-4-7-17(16)14-22(19)32-2/h3-14H,1-2H3,(H2,28,30,31,34)
• InChIKey: KDVYCITXGMJVHG-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 89.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	5.49
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-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide?

The IUPAC name of 3-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide (CID 1346233) is 3-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide.

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

The canonical SMILES for 3-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1C.

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

The InChIKey is KDVYCITXGMJVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3S/c1-15-9-10-18(25-29-23-21(33-25)8-5-11-27-23)13-20(15)28-26(34)30-24(31)19-12-16-6-3-4-7-17(16)14-22(19)32-2/h3-14H,1-2H3,(H2,28,30,31,34).

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

3-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide has a molecular weight of 468.54 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide is sourced from PubChem (CID 1346233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).