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

C22H28F3N3O2S — CID 87764816

IUPACO-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(cyclohexylmethyl)carbamothioate
SMILESFC(F)(F)c1ccc(C2=NOC3(CCN(OC(=S)NCC4CCCCC4)CC3)C2)cc1
InChIInChI=1S/C22H28F3N3O2S/c23-22(24,25)18-8-6-17(7-9-18)19-14-21(30-27-19)10-12-28(13-11-21)29-20(31)26-15-16-4-2-1-3-5-16/h6-9,16H,1-5,10-15H2,(H,26,31)
InChIKeyFFVJCENFZPGBCF-UHFFFAOYSA-N
MW455.55 g/mol
LogP5.05
Rot. Bonds4

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

O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(cyclohexylmethyl)carbamothioate (PubChem CID 87764816) has the molecular formula C22H28F3N3O2S and a molecular weight of 455.55 g/mol. Its IUPAC name is O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(cyclohexylmethyl)carbamothioate.

Molecular Properties

Compound NameO-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(cyclohexylmethyl)carbamothioate
PubChem CID87764816
Molecular FormulaC22H28F3N3O2S
Molecular Weight455.55 g/mol
Exact Mass455.19
IUPAC NameO-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(cyclohexylmethyl)carbamothioate
SMILESFC(F)(F)c1ccc(C2=NOC3(CCN(OC(=S)NCC4CCCCC4)CC3)C2)cc1
InChIInChI=1S/C22H28F3N3O2S/c23-22(24,25)18-8-6-17(7-9-18)19-14-21(30-27-19)10-12-28(13-11-21)29-20(31)26-15-16-4-2-1-3-5-16/h6-9,16H,1-5,10-15H2,(H,26,31)
InChIKeyFFVJCENFZPGBCF-UHFFFAOYSA-N
XLogP5.05
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(cyclohexylmethyl)carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(cyclohexylmethyl)carbamothioate?
The IUPAC name of O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(cyclohexylmethyl)carbamothioate (CID 87764816) is O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(cyclohexylmethyl)carbamothioate.
What is the SMILES notation for O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(cyclohexylmethyl)carbamothioate?
The canonical SMILES for O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(cyclohexylmethyl)carbamothioate is FC(F)(F)c1ccc(C2=NOC3(CCN(OC(=S)NCC4CCCCC4)CC3)C2)cc1.
What is the InChIKey of O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(cyclohexylmethyl)carbamothioate?
The InChIKey is FFVJCENFZPGBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O2S/c23-22(24,25)18-8-6-17(7-9-18)19-14-21(30-27-19)10-12-28(13-11-21)29-20(31)26-15-16-4-2-1-3-5-16/h6-9,16H,1-5,10-15H2,(H,26,31).
What are the key properties of O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(cyclohexylmethyl)carbamothioate?
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(cyclohexylmethyl)carbamothioate has a molecular weight of 455.55 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 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-2-en-8-yl]] N-(cyclohexylmethyl)carbamothioate is sourced from PubChem (CID 87764816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).