N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3,4-difluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbothioamide

C22H18F5N5OS — CID 165402457

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3,4-difluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbothioamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3,4-difluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbothioamide (PubChem CID 165402457) has the molecular formula C22H18F5N5OS and a molecular weight of 495.48 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3,4-difluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbothioamide.

Molecular Properties

• Compound Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3,4-difluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbothioamide
• PubChem CID: 165402457
• Molecular Formula: C22H18F5N5OS
• Molecular Weight: 495.48 g/mol
• Exact Mass: 495.12
• IUPAC Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3,4-difluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbothioamide
• SMILES: Fc1ccc(N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)C(=S)N2CC3CC2CN3)cc1F
• InChI: InChI=1S/C22H18F5N5OS/c23-16-4-3-14(7-18(16)25)31(22(34)32-10-13-6-15(32)8-28-13)9-12-2-1-11(5-17(12)24)20-29-30-21(33-20)19(26)27/h1-5,7,13,15,19,28H,6,8-10H2
• InChIKey: LDODQEAKMQQGTC-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 57.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.48
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', '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]-N-(3,4-difluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbothioamide?

The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3,4-difluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbothioamide (CID 165402457) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3,4-difluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbothioamide.

What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3,4-difluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbothioamide?

The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3,4-difluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbothioamide is Fc1ccc(N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)C(=S)N2CC3CC2CN3)cc1F.

What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3,4-difluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbothioamide?

The InChIKey is LDODQEAKMQQGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N5OS/c23-16-4-3-14(7-18(16)25)31(22(34)32-10-13-6-15(32)8-28-13)9-12-2-1-11(5-17(12)24)20-29-30-21(33-20)19(26)27/h1-5,7,13,15,19,28H,6,8-10H2.

What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3,4-difluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbothioamide?

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3,4-difluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbothioamide has a molecular weight of 495.48 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-N-(3,4-difluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbothioamide is sourced from PubChem (CID 165402457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).