5-(3,4-dimethylphenyl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]furan-2-carboxamide

C26H20N4O3S — CID 5026947

About 5-(3,4-dimethylphenyl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]furan-2-carboxamide

5-(3,4-dimethylphenyl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]furan-2-carboxamide (PubChem CID 5026947) has the molecular formula C26H20N4O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3,4-dimethylphenyl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]furan-2-carboxamide
• PubChem CID: 5026947
• Molecular Formula: C26H20N4O3S
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.13
• IUPAC Name: 5-(3,4-dimethylphenyl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]furan-2-carboxamide
• SMILES: Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc4oc(-c5cccnc5)nc4c3)o2)cc1C
• InChI: InChI=1S/C26H20N4O3S/c1-15-5-6-17(12-16(15)2)21-9-10-23(32-21)24(31)30-26(34)28-19-7-8-22-20(13-19)29-25(33-22)18-4-3-11-27-14-18/h3-14H,1-2H3,(H2,28,30,31,34)
• InChIKey: ORZYJAGCJYXOQY-UHFFFAOYSA-N
• XLogP: 5.89
• 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	468.54
LogP ≤ 5	5.89
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-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(3,4-dimethylphenyl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]furan-2-carboxamide (CID 5026947) is 5-(3,4-dimethylphenyl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(3,4-dimethylphenyl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc4oc(-c5cccnc5)nc4c3)o2)cc1C.

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

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

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

5-(3,4-dimethylphenyl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]furan-2-carboxamide has a molecular weight of 468.54 g/mol, XLogP of 5.89, 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-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 5026947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).