O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate

C23H33N3O2S — CID 90733827

IUPACO-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
SMILESCC(C)(C)c1ccc(C2=CC3(CCN(OC(=S)NC4CCCC4)CC3)ON2)cc1
InChIInChI=1S/C23H33N3O2S/c1-22(2,3)18-10-8-17(9-11-18)20-16-23(28-25-20)12-14-26(15-13-23)27-21(29)24-19-6-4-5-7-19/h8-11,16,19,25H,4-7,12-15H2,1-3H3,(H,24,29)
InChIKeyRGQOIZHKCQCJMY-UHFFFAOYSA-N
MW415.60 g/mol
LogP4.44
Rot. Bonds3

About O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate

O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate (PubChem CID 90733827) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate.

Molecular Properties

Compound NameO-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
PubChem CID90733827
Molecular FormulaC23H33N3O2S
Molecular Weight415.60 g/mol
Exact Mass415.23
IUPAC NameO-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
SMILESCC(C)(C)c1ccc(C2=CC3(CCN(OC(=S)NC4CCCC4)CC3)ON2)cc1
InChIInChI=1S/C23H33N3O2S/c1-22(2,3)18-10-8-17(9-11-18)20-16-23(28-25-20)12-14-26(15-13-23)27-21(29)24-19-6-4-5-7-19/h8-11,16,19,25H,4-7,12-15H2,1-3H3,(H,24,29)
InChIKeyRGQOIZHKCQCJMY-UHFFFAOYSA-N
XLogP4.44
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 54.44
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-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(cyclohexylmethyl)carbamothioate
CID 90857957
N-cyclopentyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91154691
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
CID 91231389
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclooctylcarbamothioate
CID 90728388
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclohexylcarbamothioate
CID 90768750
N-cyclopentyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90779542
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-phenylethyl)carbamate
CID 90845726
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-(cyclohexylmethyl)carbamothioate
CID 90952247
O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate
CID 91035641
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-cyclohexylcarbamate
CID 91090684

Frequently Asked Questions

What is the IUPAC name of O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate?
The IUPAC name of O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate (CID 90733827) is O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate.
What is the SMILES notation for O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate?
The canonical SMILES for O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate is CC(C)(C)c1ccc(C2=CC3(CCN(OC(=S)NC4CCCC4)CC3)ON2)cc1.
What is the InChIKey of O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate?
The InChIKey is RGQOIZHKCQCJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2S/c1-22(2,3)18-10-8-17(9-11-18)20-16-23(28-25-20)12-14-26(15-13-23)27-21(29)24-19-6-4-5-7-19/h8-11,16,19,25H,4-7,12-15H2,1-3H3,(H,24,29).
What are the key properties of O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate?
O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate has a molecular weight of 415.60 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate is sourced from PubChem (CID 90733827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).