N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

C26H23N3O4S — CID 3339928

About N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3339928) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 3339928
• Molecular Formula: C26H23N3O4S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.14
• IUPAC Name: N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CCC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1
• InChI: InChI=1S/C26H23N3O4S/c1-3-15(2)16-7-9-21-20(12-16)28-25(33-21)18-5-4-6-19(11-18)27-26(34)29-24(30)17-8-10-22-23(13-17)32-14-31-22/h4-13,15H,3,14H2,1-2H3,(H2,27,29,30,34)
• InChIKey: CYRSJSXXENASHL-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 85.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	5.86
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-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 3339928) is N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is CCC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1.

What is the InChIKey of N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is CYRSJSXXENASHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-3-15(2)16-7-9-21-20(12-16)28-25(33-21)18-5-4-6-19(11-18)27-26(34)29-24(30)17-8-10-22-23(13-17)32-14-31-22/h4-13,15H,3,14H2,1-2H3,(H2,27,29,30,34).

What are the key properties of N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?

N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3339928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).