2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide

C31H24N4O2S — CID 46855155

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide (PubChem CID 46855155) has the molecular formula C31H24N4O2S and a molecular weight of 516.63 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide
• PubChem CID: 46855155
• Molecular Formula: C31H24N4O2S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.16
• IUPAC Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide
• SMILES: Cn1c(-c2ccc(NC(=O)CSc3nc4ccccc4o3)cc2)nc(-c2ccccc2)c1-c1ccccc1
• InChI: InChI=1S/C31H24N4O2S/c1-35-29(22-12-6-3-7-13-22)28(21-10-4-2-5-11-21)34-30(35)23-16-18-24(19-17-23)32-27(36)20-38-31-33-25-14-8-9-15-26(25)37-31/h2-19H,20H2,1H3,(H,32,36)
• InChIKey: DSPFDULHIGHJSA-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide?

The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide (CID 46855155) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide.

What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide?

The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide is Cn1c(-c2ccc(NC(=O)CSc3nc4ccccc4o3)cc2)nc(-c2ccccc2)c1-c1ccccc1.

What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide?

The InChIKey is DSPFDULHIGHJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O2S/c1-35-29(22-12-6-3-7-13-22)28(21-10-4-2-5-11-21)34-30(35)23-16-18-24(19-17-23)32-27(36)20-38-31-33-25-14-8-9-15-26(25)37-31/h2-19H,20H2,1H3,(H,32,36).

What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide?

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide has a molecular weight of 516.63 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 46855155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).