N-[(3,4-dimethoxyphenyl)methyl]-8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide

C24H27IN4O4S — CID 87781148

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

N-[(3,4-dimethoxyphenyl)methyl]-8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 87781148) has the molecular formula C24H27IN4O4S and a molecular weight of 594.48 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3,4-dimethoxyphenyl)methyl]-8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
• PubChem CID: 87781148
• Molecular Formula: C24H27IN4O4S
• Molecular Weight: 594.48 g/mol
• Exact Mass: 594.08
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
• SMILES: COc1ccc(CNC(=O)C2=NOC3(CCN(C(=S)Nc4ccccc4I)CC3)C2)cc1OC
• InChI: InChI=1S/C24H27IN4O4S/c1-31-20-8-7-16(13-21(20)32-2)15-26-22(30)19-14-24(33-28-19)9-11-29(12-10-24)23(34)27-18-6-4-3-5-17(18)25/h3-8,13H,9-12,14-15H2,1-2H3,(H,26,30)(H,27,34)
• InChIKey: PYRFEXGYDQCMGM-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 84.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.48
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 87781148) is N-[(3,4-dimethoxyphenyl)methyl]-8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.

What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is COc1ccc(CNC(=O)C2=NOC3(CCN(C(=S)Nc4ccccc4I)CC3)C2)cc1OC.

What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The InChIKey is PYRFEXGYDQCMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27IN4O4S/c1-31-20-8-7-16(13-21(20)32-2)15-26-22(30)19-14-24(33-28-19)9-11-29(12-10-24)23(34)27-18-6-4-3-5-17(18)25/h3-8,13H,9-12,14-15H2,1-2H3,(H,26,30)(H,27,34).

What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?

N-[(3,4-dimethoxyphenyl)methyl]-8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 594.48 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dimethoxyphenyl)methyl]-8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 87781148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).