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

C21H19ClF3N3O2S — CID 87764824

IUPACO-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate
SMILESFC(F)(F)c1cccc(NC(=S)ON2CCC3(CC2)CC(c2ccc(Cl)cc2)=NO3)c1
InChIInChI=1S/C21H19ClF3N3O2S/c22-16-6-4-14(5-7-16)18-13-20(30-27-18)8-10-28(11-9-20)29-19(31)26-17-3-1-2-15(12-17)21(23,24)25/h1-7,12H,8-11,13H2,(H,26,31)
InChIKeyOQVRNALKVOUXCD-UHFFFAOYSA-N
MW469.92 g/mol
LogP5.65
Rot. Bonds3

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

O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate (PubChem CID 87764824) has the molecular formula C21H19ClF3N3O2S and a molecular weight of 469.92 g/mol. Its IUPAC name is O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate.

Molecular Properties

Compound NameO-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate
PubChem CID87764824
Molecular FormulaC21H19ClF3N3O2S
Molecular Weight469.92 g/mol
Exact Mass469.08
IUPAC NameO-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate
SMILESFC(F)(F)c1cccc(NC(=S)ON2CCC3(CC2)CC(c2ccc(Cl)cc2)=NO3)c1
InChIInChI=1S/C21H19ClF3N3O2S/c22-16-6-4-14(5-7-16)18-13-20(30-27-18)8-10-28(11-9-20)29-19(31)26-17-3-1-2-15(12-17)21(23,24)25/h1-7,12H,8-11,13H2,(H,26,31)
InChIKeyOQVRNALKVOUXCD-UHFFFAOYSA-N
XLogP5.65
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.92
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]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-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate?
The IUPAC name of O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate (CID 87764824) is O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate.
What is the SMILES notation for O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate?
The canonical SMILES for O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate is FC(F)(F)c1cccc(NC(=S)ON2CCC3(CC2)CC(c2ccc(Cl)cc2)=NO3)c1.
What is the InChIKey of O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate?
The InChIKey is OQVRNALKVOUXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2S/c22-16-6-4-14(5-7-16)18-13-20(30-27-18)8-10-28(11-9-20)29-19(31)26-17-3-1-2-15(12-17)21(23,24)25/h1-7,12H,8-11,13H2,(H,26,31).
What are the key properties of O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate?
O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate has a molecular weight of 469.92 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate is sourced from PubChem (CID 87764824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).