2,4-dimethoxy-N-[[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide

C27H27N3O4S — CID 17098927

About 2,4-dimethoxy-N-[[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide

2,4-dimethoxy-N-[[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 17098927) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dimethoxy-N-[[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
• PubChem CID: 17098927
• Molecular Formula: C27H27N3O4S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.17
• IUPAC Name: 2,4-dimethoxy-N-[[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
• SMILES: COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2C)c(OC)c1
• InChI: InChI=1S/C27H27N3O4S/c1-15(2)17-8-11-23-22(12-17)28-26(34-23)18-7-6-16(3)21(13-18)29-27(35)30-25(31)20-10-9-19(32-4)14-24(20)33-5/h6-15H,1-5H3,(H2,29,30,31,35)
• InChIKey: LAOIDEXLFYVWJH-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 85.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	6.07
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 2,4-dimethoxy-N-[[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?

The IUPAC name of 2,4-dimethoxy-N-[[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (CID 17098927) is 2,4-dimethoxy-N-[[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.

What is the SMILES notation for 2,4-dimethoxy-N-[[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?

The canonical SMILES for 2,4-dimethoxy-N-[[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2C)c(OC)c1.

What is the InChIKey of 2,4-dimethoxy-N-[[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?

The InChIKey is LAOIDEXLFYVWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-15(2)17-8-11-23-22(12-17)28-26(34-23)18-7-6-16(3)21(13-18)29-27(35)30-25(31)20-10-9-19(32-4)14-24(20)33-5/h6-15H,1-5H3,(H2,29,30,31,35).

What are the key properties of 2,4-dimethoxy-N-[[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?

2,4-dimethoxy-N-[[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 489.60 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethoxy-N-[[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17098927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).