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

C25H17ClN4O3S — CID 17114865

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

5-(4-chlorophenyl)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17114865) has the molecular formula C25H17ClN4O3S and a molecular weight of 488.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 17114865
• Molecular Formula: C25H17ClN4O3S
• Molecular Weight: 488.96 g/mol
• Exact Mass: 488.07
• IUPAC Name: 5-(4-chlorophenyl)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
• SMILES: Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C25H17ClN4O3S/c1-14-13-16(24-29-22-20(33-24)3-2-12-27-22)6-9-18(14)28-25(34)30-23(31)21-11-10-19(32-21)15-4-7-17(26)8-5-15/h2-13H,1H3,(H2,28,30,31,34)
• InChIKey: NKPIJBGAVVGQKA-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 93.19 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	488.96
LogP ≤ 5	6.24
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 5-(4-chlorophenyl)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide (CID 17114865) is 5-(4-chlorophenyl)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(4-chlorophenyl)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide is Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1.

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

The InChIKey is NKPIJBGAVVGQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O3S/c1-14-13-16(24-29-22-20(33-24)3-2-12-27-22)6-9-18(14)28-25(34)30-23(31)21-11-10-19(32-21)15-4-7-17(26)8-5-15/h2-13H,1H3,(H2,28,30,31,34).

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

5-(4-chlorophenyl)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 488.96 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17114865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).