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

C26H25N3O2S — CID 17102989

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

2-methyl-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide (PubChem CID 17102989) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-methyl-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
• PubChem CID: 17102989
• Molecular Formula: C26H25N3O2S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.17
• IUPAC Name: 2-methyl-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
• SMILES: Cc1ccccc1C(=O)NC(=S)NCc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1
• InChI: InChI=1S/C26H25N3O2S/c1-16(2)20-12-13-23-22(14-20)28-25(31-23)19-10-8-18(9-11-19)15-27-26(32)29-24(30)21-7-5-4-6-17(21)3/h4-14,16H,15H2,1-3H3,(H2,27,29,30,32)
• InChIKey: JFHVEGFLSZYCMU-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide?

The IUPAC name of 2-methyl-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide (CID 17102989) is 2-methyl-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide.

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

The canonical SMILES for 2-methyl-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide is Cc1ccccc1C(=O)NC(=S)NCc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1.

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

The InChIKey is JFHVEGFLSZYCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-16(2)20-12-13-23-22(14-20)28-25(31-23)19-10-8-18(9-11-19)15-27-26(32)29-24(30)21-7-5-4-6-17(21)3/h4-14,16H,15H2,1-3H3,(H2,27,29,30,32).

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

2-methyl-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide has a molecular weight of 443.57 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 17102989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).