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

C24H27ClN4O5S — CID 91056567

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

[8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate (PubChem CID 91056567) has the molecular formula C24H27ClN4O5S and a molecular weight of 519.02 g/mol. Its IUPAC name is [8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate
• PubChem CID: 91056567
• Molecular Formula: C24H27ClN4O5S
• Molecular Weight: 519.02 g/mol
• Exact Mass: 518.14
• IUPAC Name: [8-[(2-chlorophenyl)carbamothioyl]-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)Nc4ccccc4Cl)CC3)ON2)cc1OC
• InChI: InChI=1S/C24H27ClN4O5S/c1-31-19-8-7-16(13-20(19)32-2)15-26-23(30)33-21-14-24(34-28-21)9-11-29(12-10-24)22(35)27-18-6-4-3-5-17(18)25/h3-8,13-14,28H,9-12,15H2,1-2H3,(H,26,30)(H,27,35)
• InChIKey: HJQDKYZEJNVIDX-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 93.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.02
LogP ≤ 5	4.19
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-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate?

The IUPAC name of [8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate (CID 91056567) is [8-[(2-chlorophenyl)carbamothioyl]-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-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate?

The canonical SMILES for [8-[(2-chlorophenyl)carbamothioyl]-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)Nc4ccccc4Cl)CC3)ON2)cc1OC.

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

The InChIKey is HJQDKYZEJNVIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O5S/c1-31-19-8-7-16(13-20(19)32-2)15-26-23(30)33-21-14-24(34-28-21)9-11-29(12-10-24)22(35)27-18-6-4-3-5-17(18)25/h3-8,13-14,28H,9-12,15H2,1-2H3,(H,26,30)(H,27,35).

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

[8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate has a molecular weight of 519.02 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 91056567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).