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

C22H28F3N3O2S — CID 90857957

IUPACO-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(cyclohexylmethyl)carbamothioate
SMILESFC(F)(F)c1ccc(C2=CC3(CCN(OC(=S)NCC4CCCCC4)CC3)ON2)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/h6-9,14,16,27H,1-5,10-13,15H2,(H,26,31)
InChIKeySEBADOODWSRNSM-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.80
Rot. Bonds4

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

O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(cyclohexylmethyl)carbamothioate (PubChem CID 90857957) 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-3-en-8-yl]] N-(cyclohexylmethyl)carbamothioate.

Molecular Properties

Compound NameO-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(cyclohexylmethyl)carbamothioate
PubChem CID90857957
Molecular FormulaC22H28F3N3O2S
Molecular Weight455.55 g/mol
Exact Mass455.19
IUPAC NameO-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(cyclohexylmethyl)carbamothioate
SMILESFC(F)(F)c1ccc(C2=CC3(CCN(OC(=S)NCC4CCCCC4)CC3)ON2)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/h6-9,14,16,27H,1-5,10-13,15H2,(H,26,31)
InChIKeySEBADOODWSRNSM-UHFFFAOYSA-N
XLogP4.80
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclohexylcarbamothioate
CID 90734156
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclooctylcarbamothioate
CID 90799398
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate
CID 90802953
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-phenylethyl)carbamate
CID 90836111
N-cyclooctyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90900652
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-cyclohexylcarbamate
CID 90917075
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate
CID 91037811
N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91141557
N-cyclopentyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91154691
N-(cyclohexylmethyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91201902
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
CID 91231389
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate
CID 91389453

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-(cyclohexylmethyl)carbamothioate?
The IUPAC name of O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(cyclohexylmethyl)carbamothioate (CID 90857957) is O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-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-3-en-8-yl]] N-(cyclohexylmethyl)carbamothioate?
The canonical SMILES for O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(cyclohexylmethyl)carbamothioate is FC(F)(F)c1ccc(C2=CC3(CCN(OC(=S)NCC4CCCCC4)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-(cyclohexylmethyl)carbamothioate?
The InChIKey is SEBADOODWSRNSM-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/h6-9,14,16,27H,1-5,10-13,15H2,(H,26,31).
What are the key properties of O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(cyclohexylmethyl)carbamothioate?
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(cyclohexylmethyl)carbamothioate has a molecular weight of 455.55 g/mol, XLogP of 4.80, 4 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-(cyclohexylmethyl)carbamothioate is sourced from PubChem (CID 90857957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).