2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide

C24H20N4O4S — CID 19060717

About 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide

2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 19060717) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
• PubChem CID: 19060717
• Molecular Formula: C24H20N4O4S
• Molecular Weight: 460.52 g/mol
• Exact Mass: 460.12
• IUPAC Name: 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CSc2nnc(C(c3ccccc3)c3ccccc3)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H20N4O4S/c1-16-12-13-19(20(14-16)28(30)31)25-21(29)15-33-24-27-26-23(32-24)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,22H,15H2,1H3,(H,25,29)
• InChIKey: YYKSOBMAQMCMCG-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 111.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.52
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide?

The IUPAC name of 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide (CID 19060717) is 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide.

What is the SMILES notation for 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide?

The canonical SMILES for 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(C(c3ccccc3)c3ccccc3)o2)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide?

The InChIKey is YYKSOBMAQMCMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-16-12-13-19(20(14-16)28(30)31)25-21(29)15-33-24-27-26-23(32-24)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,22H,15H2,1H3,(H,25,29).

What are the key properties of 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide?

2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 460.52 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 19060717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).