N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

C28H37N3O4S — CID 3855067

About N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (PubChem CID 3855067) has the molecular formula C28H37N3O4S and a molecular weight of 511.69 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
• PubChem CID: 3855067
• Molecular Formula: C28H37N3O4S
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.25
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
• SMILES: CCOc1ccc(C(=O)N2CCC3(CC2)CCN(C(=S)NCCc2ccc(OC)c(OC)c2)C3)cc1
• InChI: InChI=1S/C28H37N3O4S/c1-4-35-23-8-6-22(7-9-23)26(32)30-16-12-28(13-17-30)14-18-31(20-28)27(36)29-15-11-21-5-10-24(33-2)25(19-21)34-3/h5-10,19H,4,11-18,20H2,1-3H3,(H,29,36)
• InChIKey: QIWQKYQNHCHYKT-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (CID 3855067) is N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is CCOc1ccc(C(=O)N2CCC3(CC2)CCN(C(=S)NCCc2ccc(OC)c(OC)c2)C3)cc1.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?

The InChIKey is QIWQKYQNHCHYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4S/c1-4-35-23-8-6-22(7-9-23)26(32)30-16-12-28(13-17-30)14-18-31(20-28)27(36)29-15-11-21-5-10-24(33-2)25(19-21)34-3/h5-10,19H,4,11-18,20H2,1-3H3,(H,29,36).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide has a molecular weight of 511.69 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is sourced from PubChem (CID 3855067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).