N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide

C26H25N3O4S — CID 1138942

About N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide

N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide (PubChem CID 1138942) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide
• PubChem CID: 1138942
• Molecular Formula: C26H25N3O4S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.16
• IUPAC Name: N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide
• SMILES: CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)c3)nc2c1
• InChI: InChI=1S/C26H25N3O4S/c1-5-16-7-10-21-20(12-16)27-25(33-21)18-8-6-15(2)19(13-18)28-26(34)29-24(30)17-9-11-22(31-3)23(14-17)32-4/h6-14H,5H2,1-4H3,(H2,28,29,30,34)
• InChIKey: YGSAHBOPCKZWAL-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 85.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	5.51
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 N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide (CID 1138942) is N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide is CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)c3)nc2c1.

What is the InChIKey of N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide?

The InChIKey is YGSAHBOPCKZWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-5-16-7-10-21-20(12-16)27-25(33-21)18-8-6-15(2)19(13-18)28-26(34)29-24(30)17-9-11-22(31-3)23(14-17)32-4/h6-14H,5H2,1-4H3,(H2,28,29,30,34).

What are the key properties of N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide?

N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide has a molecular weight of 475.57 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 1138942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).