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

C22H19ClF3N5OS — CID 165402439

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

N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptane-2-carbothioamide (PubChem CID 165402439) has the molecular formula C22H19ClF3N5OS and a molecular weight of 493.94 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptane-2-carbothioamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptane-2-carbothioamide
• PubChem CID: 165402439
• Molecular Formula: C22H19ClF3N5OS
• Molecular Weight: 493.94 g/mol
• Exact Mass: 493.10
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptane-2-carbothioamide
• SMILES: Fc1ccc(N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)C(=S)N2CC3(CNC3)C2)cc1Cl
• InChI: InChI=1S/C22H19ClF3N5OS/c23-16-7-15(5-6-17(16)24)31(21(33)30-11-22(12-30)9-27-10-22)8-13-1-3-14(4-2-13)19-28-29-20(32-19)18(25)26/h1-7,18,27H,8-12H2
• InChIKey: UILKLDBZYJREAD-UHFFFAOYSA-N
• XLogP: 4.66
• 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	493.94
LogP ≤ 5	4.66
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-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptane-2-carbothioamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptane-2-carbothioamide (CID 165402439) is N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptane-2-carbothioamide.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptane-2-carbothioamide is Fc1ccc(N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)C(=S)N2CC3(CNC3)C2)cc1Cl.

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

The InChIKey is UILKLDBZYJREAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5OS/c23-16-7-15(5-6-17(16)24)31(21(33)30-11-22(12-30)9-27-10-22)8-13-1-3-14(4-2-13)19-28-29-20(32-19)18(25)26/h1-7,18,27H,8-12H2.

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

N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptane-2-carbothioamide has a molecular weight of 493.94 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptane-2-carbothioamide is sourced from PubChem (CID 165402439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).