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

C26H25N3O2S — CID 17104455

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

N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide (PubChem CID 17104455) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
• PubChem CID: 17104455
• Molecular Formula: C26H25N3O2S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.17
• IUPAC Name: N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
• SMILES: Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C(C)C)cc4)c3)nc2c1
• InChI: InChI=1S/C26H25N3O2S/c1-15(2)18-8-10-19(11-9-18)24(30)29-26(32)28-21-14-20(7-6-17(21)4)25-27-22-13-16(3)5-12-23(22)31-25/h5-15H,1-4H3,(H2,28,29,30,32)
• InChIKey: JCJHCUVIXCKDRZ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	6.36
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 N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?

The IUPAC name of N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide (CID 17104455) is N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide.

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

The canonical SMILES for N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide is Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C(C)C)cc4)c3)nc2c1.

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

The InChIKey is JCJHCUVIXCKDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-15(2)18-8-10-19(11-9-18)24(30)29-26(32)28-21-14-20(7-6-17(21)4)25-27-22-13-16(3)5-12-23(22)31-25/h5-15H,1-4H3,(H2,28,29,30,32).

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

N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide has a molecular weight of 443.57 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 17104455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).