5-(3,4-dimethylphenyl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide

C31H29N3O3S — CID 3558241

About 5-(3,4-dimethylphenyl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide

5-(3,4-dimethylphenyl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide (PubChem CID 3558241) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3,4-dimethylphenyl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide
• PubChem CID: 3558241
• Molecular Formula: C31H29N3O3S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.19
• IUPAC Name: 5-(3,4-dimethylphenyl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide
• SMILES: Cc1ccc(-c2ccc(C(=O)NC(=S)NCc3ccc(-c4nc5cc(C(C)C)ccc5o4)cc3)o2)cc1C
• InChI: InChI=1S/C31H29N3O3S/c1-18(2)23-11-12-27-25(16-23)33-30(37-27)22-9-6-21(7-10-22)17-32-31(38)34-29(35)28-14-13-26(36-28)24-8-5-19(3)20(4)15-24/h5-16,18H,17H2,1-4H3,(H2,32,34,35,38)
• InChIKey: AXBFRRMAFBYNKS-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 80.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(3,4-dimethylphenyl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide (CID 3558241) is 5-(3,4-dimethylphenyl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(3,4-dimethylphenyl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)NC(=S)NCc3ccc(-c4nc5cc(C(C)C)ccc5o4)cc3)o2)cc1C.

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

The InChIKey is AXBFRRMAFBYNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3S/c1-18(2)23-11-12-27-25(16-23)33-30(37-27)22-9-6-21(7-10-22)17-32-31(38)34-29(35)28-14-13-26(36-28)24-8-5-19(3)20(4)15-24/h5-16,18H,17H2,1-4H3,(H2,32,34,35,38).

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

5-(3,4-dimethylphenyl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 7.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dimethylphenyl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 3558241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).