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

C25H25ClF3N5OS — CID 165402492

About N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-6-propan-2-yl-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]-6-propan-2-yl-2,6-diazaspiro[3.3]heptane-2-carbothioamide (PubChem CID 165402492) has the molecular formula C25H25ClF3N5OS and a molecular weight of 536.02 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-6-propan-2-yl-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]-6-propan-2-yl-2,6-diazaspiro[3.3]heptane-2-carbothioamide
• PubChem CID: 165402492
• Molecular Formula: C25H25ClF3N5OS
• Molecular Weight: 536.02 g/mol
• Exact Mass: 535.14
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-6-propan-2-yl-2,6-diazaspiro[3.3]heptane-2-carbothioamide
• SMILES: CC(C)N1CC2(CN(C(=S)N(Cc3ccc(-c4nnc(C(F)F)o4)cc3)c3ccc(F)c(Cl)c3)C2)C1
• InChI: InChI=1S/C25H25ClF3N5OS/c1-15(2)32-11-25(12-32)13-33(14-25)24(36)34(18-7-8-20(27)19(26)9-18)10-16-3-5-17(6-4-16)22-30-31-23(35-22)21(28)29/h3-9,15,21H,10-14H2,1-2H3
• InChIKey: GZONGKVXUNPAGM-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 48.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.02
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
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]-6-propan-2-yl-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]-6-propan-2-yl-2,6-diazaspiro[3.3]heptane-2-carbothioamide (CID 165402492) is N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-6-propan-2-yl-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]-6-propan-2-yl-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]-6-propan-2-yl-2,6-diazaspiro[3.3]heptane-2-carbothioamide is CC(C)N1CC2(CN(C(=S)N(Cc3ccc(-c4nnc(C(F)F)o4)cc3)c3ccc(F)c(Cl)c3)C2)C1.

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

The InChIKey is GZONGKVXUNPAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5OS/c1-15(2)32-11-25(12-32)13-33(14-25)24(36)34(18-7-8-20(27)19(26)9-18)10-16-3-5-17(6-4-16)22-30-31-23(35-22)21(28)29/h3-9,15,21H,10-14H2,1-2H3.

What are the key properties of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-6-propan-2-yl-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]-6-propan-2-yl-2,6-diazaspiro[3.3]heptane-2-carbothioamide has a molecular weight of 536.02 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 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]-6-propan-2-yl-2,6-diazaspiro[3.3]heptane-2-carbothioamide is sourced from PubChem (CID 165402492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).