N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethylsulfanyl-N-(3-fluorophenyl)azetidine-3-carboxamide

C22H20F4N4O2S — CID 134568623

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethylsulfanyl-N-(3-fluorophenyl)azetidine-3-carboxamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethylsulfanyl-N-(3-fluorophenyl)azetidine-3-carboxamide (PubChem CID 134568623) has the molecular formula C22H20F4N4O2S and a molecular weight of 480.49 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethylsulfanyl-N-(3-fluorophenyl)azetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethylsulfanyl-N-(3-fluorophenyl)azetidine-3-carboxamide
• PubChem CID: 134568623
• Molecular Formula: C22H20F4N4O2S
• Molecular Weight: 480.49 g/mol
• Exact Mass: 480.12
• IUPAC Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethylsulfanyl-N-(3-fluorophenyl)azetidine-3-carboxamide
• SMILES: CCSN1CC(C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cccc(F)c2)C1
• InChI: InChI=1S/C22H20F4N4O2S/c1-2-33-29-10-15(11-29)22(31)30(17-5-3-4-16(23)9-17)12-14-7-6-13(8-18(14)24)20-27-28-21(32-20)19(25)26/h3-9,15,19H,2,10-12H2,1H3
• InChIKey: BABWXNLFWOCNRN-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 62.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.49
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethylsulfanyl-N-(3-fluorophenyl)azetidine-3-carboxamide?

The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethylsulfanyl-N-(3-fluorophenyl)azetidine-3-carboxamide (CID 134568623) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethylsulfanyl-N-(3-fluorophenyl)azetidine-3-carboxamide.

What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethylsulfanyl-N-(3-fluorophenyl)azetidine-3-carboxamide?

The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethylsulfanyl-N-(3-fluorophenyl)azetidine-3-carboxamide is CCSN1CC(C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cccc(F)c2)C1.

What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethylsulfanyl-N-(3-fluorophenyl)azetidine-3-carboxamide?

The InChIKey is BABWXNLFWOCNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O2S/c1-2-33-29-10-15(11-29)22(31)30(17-5-3-4-16(23)9-17)12-14-7-6-13(8-18(14)24)20-27-28-21(32-20)19(25)26/h3-9,15,19H,2,10-12H2,1H3.

What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethylsulfanyl-N-(3-fluorophenyl)azetidine-3-carboxamide?

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethylsulfanyl-N-(3-fluorophenyl)azetidine-3-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethylsulfanyl-N-(3-fluorophenyl)azetidine-3-carboxamide is sourced from PubChem (CID 134568623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).