tert-butyl 5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3,4-difluorophenyl)carbamothioyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C27H26F5N5O3S — CID 165402460

About tert-butyl 5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3,4-difluorophenyl)carbamothioyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3,4-difluorophenyl)carbamothioyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 165402460) has the molecular formula C27H26F5N5O3S and a molecular weight of 595.59 g/mol. Its IUPAC name is tert-butyl 5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3,4-difluorophenyl)carbamothioyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3,4-difluorophenyl)carbamothioyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 165402460
• Molecular Formula: C27H26F5N5O3S
• Molecular Weight: 595.59 g/mol
• Exact Mass: 595.17
• IUPAC Name: tert-butyl 5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3,4-difluorophenyl)carbamothioyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2CC1CN2C(=S)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccc(F)c(F)c1
• InChI: InChI=1S/C27H26F5N5O3S/c1-27(2,3)40-26(38)37-13-17-9-18(37)12-36(17)25(41)35(16-6-7-19(28)21(30)10-16)11-15-5-4-14(8-20(15)29)23-33-34-24(39-23)22(31)32/h4-8,10,17-18,22H,9,11-13H2,1-3H3
• InChIKey: QKOAEBCTPPIMEJ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 74.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.59
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3,4-difluorophenyl)carbamothioyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3,4-difluorophenyl)carbamothioyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 165402460) is tert-butyl 5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3,4-difluorophenyl)carbamothioyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

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

The canonical SMILES for tert-butyl 5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3,4-difluorophenyl)carbamothioyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2C(=S)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccc(F)c(F)c1.

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

The InChIKey is QKOAEBCTPPIMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F5N5O3S/c1-27(2,3)40-26(38)37-13-17-9-18(37)12-36(17)25(41)35(16-6-7-19(28)21(30)10-16)11-15-5-4-14(8-20(15)29)23-33-34-24(39-23)22(31)32/h4-8,10,17-18,22H,9,11-13H2,1-3H3.

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

tert-butyl 5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3,4-difluorophenyl)carbamothioyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 595.59 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3,4-difluorophenyl)carbamothioyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 165402460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).