N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide

C25H23N3O3S — CID 17103567

About N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide

N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 17103567) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
• PubChem CID: 17103567
• Molecular Formula: C25H23N3O3S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.15
• IUPAC Name: N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
• SMILES: COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1
• InChI: InChI=1S/C25H23N3O3S/c1-14-11-16(3)22-20(12-14)27-24(31-22)17-8-6-9-18(13-17)26-25(32)28-23(29)19-10-5-7-15(2)21(19)30-4/h5-13H,1-4H3,(H2,26,28,29,32)
• InChIKey: IXJPABWKENPORP-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	5.56
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-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?

The IUPAC name of N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide (CID 17103567) is N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide.

What is the SMILES notation for N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?

The canonical SMILES for N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide is COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1.

What is the InChIKey of N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?

The InChIKey is IXJPABWKENPORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-14-11-16(3)22-20(12-14)27-24(31-22)17-8-6-9-18(13-17)26-25(32)28-23(29)19-10-5-7-15(2)21(19)30-4/h5-13H,1-4H3,(H2,26,28,29,32).

What are the key properties of N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?

N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 445.54 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 17103567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).