2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide

C18H14F2N4O6S — CID 4797360

About 2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide

2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide (PubChem CID 4797360) has the molecular formula C18H14F2N4O6S and a molecular weight of 452.40 g/mol. Its IUPAC name is 2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide
• PubChem CID: 4797360
• Molecular Formula: C18H14F2N4O6S
• Molecular Weight: 452.40 g/mol
• Exact Mass: 452.06
• IUPAC Name: 2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1
• InChI: InChI=1S/C18H14F2N4O6S/c1-28-14-7-4-11(24(26)27)8-13(14)21-15(25)9-31-18-23-22-16(30-18)10-2-5-12(6-3-10)29-17(19)20/h2-8,17H,9H2,1H3,(H,21,25)
• InChIKey: FNNCGRBKYVJTBX-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 129.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.40
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide (CID 4797360) is 2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1.

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

The InChIKey is FNNCGRBKYVJTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O6S/c1-28-14-7-4-11(24(26)27)8-13(14)21-15(25)9-31-18-23-22-16(30-18)10-2-5-12(6-3-10)29-17(19)20/h2-8,17H,9H2,1H3,(H,21,25).

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

2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide has a molecular weight of 452.40 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide is sourced from PubChem (CID 4797360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).