3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide

C22H16Cl2N4O3S — CID 17336495

About 3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide

3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide (PubChem CID 17336495) has the molecular formula C22H16Cl2N4O3S and a molecular weight of 487.37 g/mol. Its IUPAC name is 3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
• PubChem CID: 17336495
• Molecular Formula: C22H16Cl2N4O3S
• Molecular Weight: 487.37 g/mol
• Exact Mass: 486.03
• IUPAC Name: 3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
• SMILES: COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1
• InChI: InChI=1S/C22H16Cl2N4O3S/c1-30-18-15(9-14(23)10-16(18)24)20(29)28-22(32)26-11-12-4-6-13(7-5-12)21-27-19-17(31-21)3-2-8-25-19/h2-10H,11H2,1H3,(H2,26,28,29,32)
• InChIKey: SPYFCRWUOYREMI-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 89.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.37
LogP ≤ 5	5.01
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 3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide?

The IUPAC name of 3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide (CID 17336495) is 3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide.

What is the SMILES notation for 3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide?

The canonical SMILES for 3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide is COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1.

What is the InChIKey of 3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide?

The InChIKey is SPYFCRWUOYREMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O3S/c1-30-18-15(9-14(23)10-16(18)24)20(29)28-22(32)26-11-12-4-6-13(7-5-12)21-27-19-17(31-21)3-2-8-25-19/h2-10H,11H2,1H3,(H2,26,28,29,32).

What are the key properties of 3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide?

3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide has a molecular weight of 487.37 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 17336495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).