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

C24H33ClN4O2S — CID 91316426

IUPACN-[(4-chlorophenyl)methyl]-8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=S)NC3CCCCCCC3)CC2)ON1
InChIInChI=1S/C24H33ClN4O2S/c25-19-10-8-18(9-11-19)17-26-22(30)21-16-24(31-28-21)12-14-29(15-13-24)23(32)27-20-6-4-2-1-3-5-7-20/h8-11,16,20,28H,1-7,12-15,17H2,(H,26,30)(H,27,32)
InChIKeyCVRVAAKEUQBOQM-UHFFFAOYSA-N
MW477.07 g/mol
LogP4.20
Rot. Bonds4

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

N-[(4-chlorophenyl)methyl]-8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91316426) has the molecular formula C24H33ClN4O2S and a molecular weight of 477.07 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91316426
Molecular FormulaC24H33ClN4O2S
Molecular Weight477.07 g/mol
Exact Mass476.20
IUPAC NameN-[(4-chlorophenyl)methyl]-8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=S)NC3CCCCCCC3)CC2)ON1
InChIInChI=1S/C24H33ClN4O2S/c25-19-10-8-18(9-11-19)17-26-22(30)21-16-24(31-28-21)12-14-29(15-13-24)23(32)27-20-6-4-2-1-3-5-7-20/h8-11,16,20,28H,1-7,12-15,17H2,(H,26,30)(H,27,32)
InChIKeyCVRVAAKEUQBOQM-UHFFFAOYSA-N
XLogP4.20
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.07
LogP ≤ 54.20
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-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91039120
N-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90795742
N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90801592
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
3-(4-chlorophenyl)-N-cyclooctyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91021578
N-[(4-chlorophenyl)methyl]-8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91257824
[8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 91259619
N-[(4-chlorophenyl)methyl]-8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91312542
N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91400558
N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91421654

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91316426) is N-[(4-chlorophenyl)methyl]-8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=S)NC3CCCCCCC3)CC2)ON1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is CVRVAAKEUQBOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O2S/c25-19-10-8-18(9-11-19)17-26-22(30)21-16-24(31-28-21)12-14-29(15-13-24)23(32)27-20-6-4-2-1-3-5-7-20/h8-11,16,20,28H,1-7,12-15,17H2,(H,26,30)(H,27,32).
What are the key properties of N-[(4-chlorophenyl)methyl]-8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-[(4-chlorophenyl)methyl]-8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 477.07 g/mol, XLogP of 4.20, 4 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-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91316426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).