4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide

C28H29N3O2S — CID 54859980

About 4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide

4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide (PubChem CID 54859980) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
• PubChem CID: 54859980
• Molecular Formula: C28H29N3O2S
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.20
• IUPAC Name: 4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
• SMILES: Cc1cc2nc(Cc3ccc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)cc3)oc2cc1C
• InChI: InChI=1S/C28H29N3O2S/c1-17-14-23-24(15-18(17)2)33-25(30-23)16-19-6-12-22(13-7-19)29-27(34)31-26(32)20-8-10-21(11-9-20)28(3,4)5/h6-15H,16H2,1-5H3,(H2,29,31,32,34)
• InChIKey: WQSLVQZQLFBVML-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	6.46
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 4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide (CID 54859980) is 4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide is Cc1cc2nc(Cc3ccc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)cc3)oc2cc1C.

What is the InChIKey of 4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide?

The InChIKey is WQSLVQZQLFBVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-17-14-23-24(15-18(17)2)33-25(30-23)16-19-6-12-22(13-7-19)29-27(34)31-26(32)20-8-10-21(11-9-20)28(3,4)5/h6-15H,16H2,1-5H3,(H2,29,31,32,34).

What are the key properties of 4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide?

4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide has a molecular weight of 471.63 g/mol, XLogP of 6.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 54859980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).