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

C28H30N4O5S — CID 91532359

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

[8-(naphthalen-1-ylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate (PubChem CID 91532359) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is [8-(naphthalen-1-ylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [8-(naphthalen-1-ylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate
• PubChem CID: 91532359
• Molecular Formula: C28H30N4O5S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.19
• IUPAC Name: [8-(naphthalen-1-ylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate
• SMILES: COc1ccc(CNC(=O)OC2=CC3(CCN(C(=S)Nc4cccc5ccccc45)CC3)ON2)cc1OC
• InChI: InChI=1S/C28H30N4O5S/c1-34-23-11-10-19(16-24(23)35-2)18-29-27(33)36-25-17-28(37-31-25)12-14-32(15-13-28)26(38)30-22-9-5-7-20-6-3-4-8-21(20)22/h3-11,16-17,31H,12-15,18H2,1-2H3,(H,29,33)(H,30,38)
• InChIKey: SYXXMYOVDKYPBQ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 93.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-(naphthalen-1-ylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate?

The IUPAC name of [8-(naphthalen-1-ylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate (CID 91532359) is [8-(naphthalen-1-ylcarbamothioyl)-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-(naphthalen-1-ylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate?

The canonical SMILES for [8-(naphthalen-1-ylcarbamothioyl)-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)Nc4cccc5ccccc45)CC3)ON2)cc1OC.

What is the InChIKey of [8-(naphthalen-1-ylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate?

The InChIKey is SYXXMYOVDKYPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-34-23-11-10-19(16-24(23)35-2)18-29-27(33)36-25-17-28(37-31-25)12-14-32(15-13-28)26(38)30-22-9-5-7-20-6-3-4-8-21(20)22/h3-11,16-17,31H,12-15,18H2,1-2H3,(H,29,33)(H,30,38).

What are the key properties of [8-(naphthalen-1-ylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate?

[8-(naphthalen-1-ylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate has a molecular weight of 534.64 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(naphthalen-1-ylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 91532359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).