2-[[2-(4-butoxyphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

C29H37N3O2S — CID 53366978

About 2-[[2-(4-butoxyphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

2-[[2-(4-butoxyphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 53366978) has the molecular formula C29H37N3O2S and a molecular weight of 491.70 g/mol. Its IUPAC name is 2-[[2-(4-butoxyphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(4-butoxyphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 53366978
• Molecular Formula: C29H37N3O2S
• Molecular Weight: 491.70 g/mol
• Exact Mass: 491.26
• IUPAC Name: 2-[[2-(4-butoxyphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2c(C)cc(C)cc2C)cc1
• InChI: InChI=1S/C29H37N3O2S/c1-5-6-16-34-24-12-10-23(11-13-24)27-28(32-29(31-27)14-8-7-9-15-29)35-19-25(33)30-26-21(3)17-20(2)18-22(26)4/h10-13,17-18H,5-9,14-16,19H2,1-4H3,(H,30,33)
• InChIKey: WRMVLTNKXZFGKW-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.70
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-butoxyphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[[2-(4-butoxyphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 53366978) is 2-[[2-(4-butoxyphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

What is the SMILES notation for 2-[[2-(4-butoxyphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?

The canonical SMILES for 2-[[2-(4-butoxyphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is CCCCOc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2c(C)cc(C)cc2C)cc1.

What is the InChIKey of 2-[[2-(4-butoxyphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?

The InChIKey is WRMVLTNKXZFGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2S/c1-5-6-16-34-24-12-10-23(11-13-24)27-28(32-29(31-27)14-8-7-9-15-29)35-19-25(33)30-26-21(3)17-20(2)18-22(26)4/h10-13,17-18H,5-9,14-16,19H2,1-4H3,(H,30,33).

What are the key properties of 2-[[2-(4-butoxyphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?

2-[[2-(4-butoxyphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 491.70 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-butoxyphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 53366978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).