N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide

C30H27N3O3S — CID 3419405

About N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide

N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide (PubChem CID 3419405) has the molecular formula C30H27N3O3S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
• PubChem CID: 3419405
• Molecular Formula: C30H27N3O3S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.18
• IUPAC Name: N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
• SMILES: Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)c3)nc2c1
• InChI: InChI=1S/C30H27N3O3S/c1-16-12-20(5)27-24(13-16)31-29(36-27)22-9-7-18(3)23(15-22)32-30(37)33-28(34)26-11-10-25(35-26)21-8-6-17(2)19(4)14-21/h6-15H,1-5H3,(H2,32,33,34,37)
• InChIKey: XXLFDFZEPKGOMJ-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 80.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	7.42
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 N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?

The IUPAC name of N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide (CID 3419405) is N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide.

What is the SMILES notation for N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?

The canonical SMILES for N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide is Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)c3)nc2c1.

What is the InChIKey of N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?

The InChIKey is XXLFDFZEPKGOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3S/c1-16-12-20(5)27-24(13-16)31-29(36-27)22-9-7-18(3)23(15-22)32-30(37)33-28(34)26-11-10-25(35-26)21-8-6-17(2)19(4)14-21/h6-15H,1-5H3,(H2,32,33,34,37).

What are the key properties of N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?

N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 7.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide is sourced from PubChem (CID 3419405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).