N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C24H27ClN4O2S — CID 90801592

IUPACN-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=S)NCCc3ccccc3)CC2)ON1
InChIInChI=1S/C24H27ClN4O2S/c25-20-8-6-19(7-9-20)17-27-22(30)21-16-24(31-28-21)11-14-29(15-12-24)23(32)26-13-10-18-4-2-1-3-5-18/h1-9,16,28H,10-15,17H2,(H,26,32)(H,27,30)
InChIKeyGUROQIVHMTYSMW-UHFFFAOYSA-N
MW471.03 g/mol
LogP3.33
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 90801592) has the molecular formula C24H27ClN4O2S and a molecular weight of 471.03 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID90801592
Molecular FormulaC24H27ClN4O2S
Molecular Weight471.03 g/mol
Exact Mass470.15
IUPAC NameN-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=S)NCCc3ccccc3)CC2)ON1
InChIInChI=1S/C24H27ClN4O2S/c25-20-8-6-19(7-9-20)17-27-22(30)21-16-24(31-28-21)11-14-29(15-12-24)23(32)26-13-10-18-4-2-1-3-5-18/h1-9,16,28H,10-15,17H2,(H,26,32)(H,27,30)
InChIKeyGUROQIVHMTYSMW-UHFFFAOYSA-N
XLogP3.33
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.03
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90689717
8-N-[(3,4-dichlorophenyl)methyl]-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
CID 90834580
N-[(4-chlorophenyl)methyl]-8-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90834617
N-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91039120
3-N-[(4-chlorophenyl)methyl]-8-N-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
CID 91562666
3-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90721275
3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90735819
N-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90795742
3-(4-chlorophenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90894710
N-[2-(4-chlorophenyl)ethyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90904867
3-N-[(4-chlorophenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
CID 90916141
N-[(4-chlorophenyl)methyl]-8-[cyclohexyl(methyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90935306

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 90801592) is N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=S)NCCc3ccccc3)CC2)ON1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is GUROQIVHMTYSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c25-20-8-6-19(7-9-20)17-27-22(30)21-16-24(31-28-21)11-14-29(15-12-24)23(32)26-13-10-18-4-2-1-3-5-18/h1-9,16,28H,10-15,17H2,(H,26,32)(H,27,30).
What are the key properties of N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 471.03 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 90801592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).