[8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate

C24H33ClN4O3S — CID 87246223

IUPAC[8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)cc1)OC1=NOC2(CCN(C(=S)NC3CCCCCCC3)CC2)C1
InChIInChI=1S/C24H33ClN4O3S/c25-19-10-8-18(9-11-19)17-26-23(30)31-21-16-24(32-28-21)12-14-29(15-13-24)22(33)27-20-6-4-2-1-3-5-7-20/h8-11,20H,1-7,12-17H2,(H,26,30)(H,27,33)
InChIKeyJMNLWDIWHBGVSM-UHFFFAOYSA-N
MW493.07 g/mol
LogP5.12
Rot. Bonds3

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

[8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 87246223) has the molecular formula C24H33ClN4O3S and a molecular weight of 493.07 g/mol. Its IUPAC name is [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
PubChem CID87246223
Molecular FormulaC24H33ClN4O3S
Molecular Weight493.07 g/mol
Exact Mass492.20
IUPAC Name[8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)cc1)OC1=NOC2(CCN(C(=S)NC3CCCCCCC3)CC2)C1
InChIInChI=1S/C24H33ClN4O3S/c25-19-10-8-18(9-11-19)17-26-23(30)31-21-16-24(32-28-21)12-14-29(15-13-24)22(33)27-20-6-4-2-1-3-5-7-20/h8-11,20H,1-7,12-17H2,(H,26,30)(H,27,33)
InChIKeyJMNLWDIWHBGVSM-UHFFFAOYSA-N
XLogP5.12
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.07
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The IUPAC name of [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (CID 87246223) is [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.
What is the SMILES notation for [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The canonical SMILES for [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is O=C(NCc1ccc(Cl)cc1)OC1=NOC2(CCN(C(=S)NC3CCCCCCC3)CC2)C1.
What is the InChIKey of [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The InChIKey is JMNLWDIWHBGVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O3S/c25-19-10-8-18(9-11-19)17-26-23(30)31-21-16-24(32-28-21)12-14-29(15-13-24)22(33)27-20-6-4-2-1-3-5-7-20/h8-11,20H,1-7,12-17H2,(H,26,30)(H,27,33).
What are the key properties of [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
[8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 493.07 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 87246223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).