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

C27H27N3O4S — CID 135648643

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

N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 135648643) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

• Compound Name: N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
• PubChem CID: 135648643
• Molecular Formula: C27H27N3O4S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.17
• IUPAC Name: N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
• SMILES: Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)cc3O)nc2c1
• InChI: InChI=1S/C27H27N3O4S/c1-15(2)14-33-20-8-5-18(6-9-20)25(32)30-27(35)28-19-7-10-21(23(31)13-19)26-29-22-12-16(3)11-17(4)24(22)34-26/h5-13,15,31H,14H2,1-4H3,(H2,28,30,32,35)
• InChIKey: WTFHQOKSFTUKER-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 96.62 Ų
• H-Bond Donors: 3
• 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	5.98
H-Bond Donors ≤ 5	3
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-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?

The IUPAC name of N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 135648643) is N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.

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

The canonical SMILES for N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)cc3O)nc2c1.

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

The InChIKey is WTFHQOKSFTUKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-15(2)14-33-20-8-5-18(6-9-20)25(32)30-27(35)28-19-7-10-21(23(31)13-19)26-29-22-12-16(3)11-17(4)24(22)34-26/h5-13,15,31H,14H2,1-4H3,(H2,28,30,32,35).

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

N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 489.60 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 135648643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).