N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide

C22H19F4N5OS — CID 165402475

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide (PubChem CID 165402475) has the molecular formula C22H19F4N5OS and a molecular weight of 477.49 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide.

Molecular Properties

• Compound Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide
• PubChem CID: 165402475
• Molecular Formula: C22H19F4N5OS
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.12
• IUPAC Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide
• SMILES: Fc1ccc(N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)C(=S)N2CC3(CNC3)C2)cc1
• InChI: InChI=1S/C22H19F4N5OS/c23-15-3-5-16(6-4-15)31(21(33)30-11-22(12-30)9-27-10-22)8-14-2-1-13(7-17(14)24)19-28-29-20(32-19)18(25)26/h1-7,18,27H,8-12H2
• InChIKey: MRNKCPSCHRJMKQ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 57.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	4.15
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-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide?

The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide (CID 165402475) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide.

What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide?

The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide is Fc1ccc(N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)C(=S)N2CC3(CNC3)C2)cc1.

What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide?

The InChIKey is MRNKCPSCHRJMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5OS/c23-15-3-5-16(6-4-15)31(21(33)30-11-22(12-30)9-27-10-22)8-14-2-1-13(7-17(14)24)19-28-29-20(32-19)18(25)26/h1-7,18,27H,8-12H2.

What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide?

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide has a molecular weight of 477.49 g/mol, XLogP of 4.15, 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-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide is sourced from PubChem (CID 165402475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).