3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide

C27H27N3O4S — CID 135775737

About 3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide

3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide (PubChem CID 135775737) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide
• PubChem CID: 135775737
• Molecular Formula: C27H27N3O4S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.17
• IUPAC Name: 3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide
• SMILES: CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)c(O)c2)c1
• InChI: InChI=1S/C27H27N3O4S/c1-4-5-11-33-20-8-6-7-18(14-20)25(32)30-27(35)28-19-9-10-21(23(31)15-19)26-29-22-13-16(2)12-17(3)24(22)34-26/h6-10,12-15,31H,4-5,11H2,1-3H3,(H2,28,30,32,35)
• InChIKey: VQCVVRGBPAZDBC-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 96.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide?

The IUPAC name of 3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide (CID 135775737) is 3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide.

What is the SMILES notation for 3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide?

The canonical SMILES for 3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)c(O)c2)c1.

What is the InChIKey of 3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide?

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

What are the key properties of 3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide?

3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide has a molecular weight of 489.60 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 135775737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).