3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octane-8-carbothioamide

C23H32F3N3O2S — CID 123954216

About 3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octane-8-carbothioamide

3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octane-8-carbothioamide (PubChem CID 123954216) has the molecular formula C23H32F3N3O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octane-8-carbothioamide.

Molecular Properties

• Compound Name: 3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octane-8-carbothioamide
• PubChem CID: 123954216
• Molecular Formula: C23H32F3N3O2S
• Molecular Weight: 471.59 g/mol
• Exact Mass: 471.22
• IUPAC Name: 3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octane-8-carbothioamide
• SMILES: CC1CC2CC(OCc3c(C4CCCCC4C(F)(F)F)noc3C3CC3)CC1N2C(N)=S
• InChI: InChI=1S/C23H32F3N3O2S/c1-12-8-14-9-15(10-19(12)29(14)22(27)32)30-11-17-20(28-31-21(17)13-6-7-13)16-4-2-3-5-18(16)23(24,25)26/h12-16,18-19H,2-11H2,1H3,(H2,27,32)
• InChIKey: YQKOSEYNMNVHJH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 64.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.59
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octane-8-carbothioamide?

The IUPAC name of 3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octane-8-carbothioamide (CID 123954216) is 3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octane-8-carbothioamide.

What is the SMILES notation for 3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octane-8-carbothioamide?

The canonical SMILES for 3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octane-8-carbothioamide is CC1CC2CC(OCc3c(C4CCCCC4C(F)(F)F)noc3C3CC3)CC1N2C(N)=S.

What is the InChIKey of 3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octane-8-carbothioamide?

The InChIKey is YQKOSEYNMNVHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O2S/c1-12-8-14-9-15(10-19(12)29(14)22(27)32)30-11-17-20(28-31-21(17)13-6-7-13)16-4-2-3-5-18(16)23(24,25)26/h12-16,18-19H,2-11H2,1H3,(H2,27,32).

What are the key properties of 3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octane-8-carbothioamide?

3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octane-8-carbothioamide has a molecular weight of 471.59 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octane-8-carbothioamide is sourced from PubChem (CID 123954216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).