O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclooctylcarbamothioate

C23H30F3N3O2S — CID 90799398

About O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclooctylcarbamothioate

O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclooctylcarbamothioate (PubChem CID 90799398) has the molecular formula C23H30F3N3O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclooctylcarbamothioate.

Molecular Properties

• Compound Name: O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclooctylcarbamothioate
• PubChem CID: 90799398
• Molecular Formula: C23H30F3N3O2S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.20
• IUPAC Name: O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclooctylcarbamothioate
• SMILES: FC(F)(F)c1ccc(C2=CC3(CCN(OC(=S)NC4CCCCCCC4)CC3)ON2)cc1
• InChI: InChI=1S/C23H30F3N3O2S/c24-23(25,26)18-10-8-17(9-11-18)20-16-22(31-28-20)12-14-29(15-13-22)30-21(32)27-19-6-4-2-1-3-5-7-19/h8-11,16,19,28H,1-7,12-15H2,(H,27,32)
• InChIKey: CMUYCDJVNKGFOV-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 45.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
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 O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclooctylcarbamothioate?

The IUPAC name of O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclooctylcarbamothioate (CID 90799398) is O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclooctylcarbamothioate.

What is the SMILES notation for O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclooctylcarbamothioate?

The canonical SMILES for O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclooctylcarbamothioate is FC(F)(F)c1ccc(C2=CC3(CCN(OC(=S)NC4CCCCCCC4)CC3)ON2)cc1.

What is the InChIKey of O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclooctylcarbamothioate?

The InChIKey is CMUYCDJVNKGFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O2S/c24-23(25,26)18-10-8-17(9-11-18)20-16-22(31-28-20)12-14-29(15-13-22)30-21(32)27-19-6-4-2-1-3-5-7-19/h8-11,16,19,28H,1-7,12-15H2,(H,27,32).

What are the key properties of O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclooctylcarbamothioate?

O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclooctylcarbamothioate has a molecular weight of 469.57 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclooctylcarbamothioate is sourced from PubChem (CID 90799398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).