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

C26H38N4O5S — CID 90840555

IUPAC[8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)OC2=CC3(CCN(C(=S)NC4CCCCCCC4)CC3)ON2)cc1OC
InChIInChI=1S/C26H38N4O5S/c1-32-21-11-10-19(16-22(21)33-2)18-27-25(31)34-23-17-26(35-29-23)12-14-30(15-13-26)24(36)28-20-8-6-4-3-5-7-9-20/h10-11,16-17,20,29H,3-9,12-15,18H2,1-2H3,(H,27,31)(H,28,36)
InChIKeyITUYHLDCULKCGR-UHFFFAOYSA-N
MW518.68 g/mol
LogP4.13
Rot. Bonds6

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

[8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate (PubChem CID 90840555) has the molecular formula C26H38N4O5S and a molecular weight of 518.68 g/mol. Its IUPAC name is [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name[8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate
PubChem CID90840555
Molecular FormulaC26H38N4O5S
Molecular Weight518.68 g/mol
Exact Mass518.26
IUPAC Name[8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)OC2=CC3(CCN(C(=S)NC4CCCCCCC4)CC3)ON2)cc1OC
InChIInChI=1S/C26H38N4O5S/c1-32-21-11-10-19(16-22(21)33-2)18-27-25(31)34-23-17-26(35-29-23)12-14-30(15-13-26)24(36)28-20-8-6-4-3-5-7-9-20/h10-11,16-17,20,29H,3-9,12-15,18H2,1-2H3,(H,27,31)(H,28,36)
InChIKeyITUYHLDCULKCGR-UHFFFAOYSA-N
XLogP4.13
TPSA93.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

[8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 91056567
[8-(naphthalen-1-ylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 91532359
1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 19680174
N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 720355
1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea
CID 46762304
1-N-cyclohexyl-2-N-[(3,4-dimethoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109132413
6-(cyclohexylamino)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109363819
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 55691105
tert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate
CID 55911105
N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 108896757
3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 4794325
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,3S)-3-hydroxycyclohexyl]urea
CID 95983969

Frequently Asked Questions

What is the IUPAC name of [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate?
The IUPAC name of [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate (CID 90840555) is [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate.
What is the SMILES notation for [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate?
The canonical SMILES for [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate is COc1ccc(CNC(=O)OC2=CC3(CCN(C(=S)NC4CCCCCCC4)CC3)ON2)cc1OC.
What is the InChIKey of [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate?
The InChIKey is ITUYHLDCULKCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O5S/c1-32-21-11-10-19(16-22(21)33-2)18-27-25(31)34-23-17-26(35-29-23)12-14-30(15-13-26)24(36)28-20-8-6-4-3-5-7-9-20/h10-11,16-17,20,29H,3-9,12-15,18H2,1-2H3,(H,27,31)(H,28,36).
What are the key properties of [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate?
[8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate has a molecular weight of 518.68 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 90840555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).