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

C27H22N4O3S — CID 4570735

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

5-(3,4-dimethylphenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 4570735) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3,4-dimethylphenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 4570735
• Molecular Formula: C27H22N4O3S
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.14
• IUPAC Name: 5-(3,4-dimethylphenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
• SMILES: Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(-c4nc5ncccc5o4)ccc3C)o2)cc1C
• InChI: InChI=1S/C27H22N4O3S/c1-15-6-8-18(13-17(15)3)21-10-11-23(33-21)25(32)31-27(35)29-20-14-19(9-7-16(20)2)26-30-24-22(34-26)5-4-12-28-24/h4-14H,1-3H3,(H2,29,31,32,35)
• InChIKey: GNMJXXAQILBCPE-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	6.20
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-(3,4-dimethylphenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(3,4-dimethylphenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide (CID 4570735) is 5-(3,4-dimethylphenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(3,4-dimethylphenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(-c4nc5ncccc5o4)ccc3C)o2)cc1C.

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

The InChIKey is GNMJXXAQILBCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3S/c1-15-6-8-18(13-17(15)3)21-10-11-23(33-21)25(32)31-27(35)29-20-14-19(9-7-16(20)2)26-30-24-22(34-26)5-4-12-28-24/h4-14H,1-3H3,(H2,29,31,32,35).

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

5-(3,4-dimethylphenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 482.57 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dimethylphenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 4570735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).