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

C22H20F3N5O4S — CID 5164774

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

2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 5164774) has the molecular formula C22H20F3N5O4S and a molecular weight of 507.49 g/mol. Its IUPAC name is 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 5164774
• Molecular Formula: C22H20F3N5O4S
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.12
• IUPAC Name: 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1cc(C(F)(F)F)ccc1N1CCCCC1
• InChI: InChI=1S/C22H20F3N5O4S/c23-22(24,25)15-6-9-18(29-10-2-1-3-11-29)17(12-15)26-19(31)13-35-21-28-27-20(34-21)14-4-7-16(8-5-14)30(32)33/h4-9,12H,1-3,10-11,13H2,(H,26,31)
• InChIKey: JIJISQDCPJLGRY-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 114.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide (CID 5164774) is 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1cc(C(F)(F)F)ccc1N1CCCCC1.

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

The InChIKey is JIJISQDCPJLGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4S/c23-22(24,25)15-6-9-18(29-10-2-1-3-11-29)17(12-15)26-19(31)13-35-21-28-27-20(34-21)14-4-7-16(8-5-14)30(32)33/h4-9,12H,1-3,10-11,13H2,(H,26,31).

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

2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 507.49 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 5164774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).