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

C20H27N3O2S — CID 91110539

IUPACO-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
SMILESCc1ccc(C2=CC3(CCN(OC(=S)NC4CCCC4)CC3)ON2)cc1
InChIInChI=1S/C20H27N3O2S/c1-15-6-8-16(9-7-15)18-14-20(25-22-18)10-12-23(13-11-20)24-19(26)21-17-4-2-3-5-17/h6-9,14,17,22H,2-5,10-13H2,1H3,(H,21,26)
InChIKeyDCMCRBLOYMVGND-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.45
Rot. Bonds3

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

O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate (PubChem CID 91110539) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate.

Molecular Properties

Compound NameO-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
PubChem CID91110539
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC NameO-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
SMILESCc1ccc(C2=CC3(CCN(OC(=S)NC4CCCC4)CC3)ON2)cc1
InChIInChI=1S/C20H27N3O2S/c1-15-6-8-16(9-7-15)18-14-20(25-22-18)10-12-23(13-11-20)24-19(26)21-17-4-2-3-5-17/h6-9,14,17,22H,2-5,10-13H2,1H3,(H,21,26)
InChIKeyDCMCRBLOYMVGND-UHFFFAOYSA-N
XLogP3.45
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate with MolForge

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

Launch Full Analysis

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-cyclooctyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90900652
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
N-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91413692
O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate
CID 90714130
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclooctylcarbamothioate
CID 90728388
O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
CID 90733827
N-(cyclohexylmethyl)-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90766754
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclohexylcarbamothioate
CID 90768750

Frequently Asked Questions

What is the IUPAC name of O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate?
The IUPAC name of O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate (CID 91110539) is O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate.
What is the SMILES notation for O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate?
The canonical SMILES for O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate is Cc1ccc(C2=CC3(CCN(OC(=S)NC4CCCC4)CC3)ON2)cc1.
What is the InChIKey of O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate?
The InChIKey is DCMCRBLOYMVGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-15-6-8-16(9-7-15)18-14-20(25-22-18)10-12-23(13-11-20)24-19(26)21-17-4-2-3-5-17/h6-9,14,17,22H,2-5,10-13H2,1H3,(H,21,26).
What are the key properties of O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate?
O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate has a molecular weight of 373.52 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate is sourced from PubChem (CID 91110539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).