3-(2-methoxyphenyl)-9-[3-[[4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane

C32H39N5OS2 — CID 142573371

About 3-(2-methoxyphenyl)-9-[3-[[4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane

3-(2-methoxyphenyl)-9-[3-[[4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 142573371) has the molecular formula C32H39N5OS2 and a molecular weight of 573.83 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-9-[3-[[4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

• Compound Name: 3-(2-methoxyphenyl)-9-[3-[[4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
• PubChem CID: 142573371
• Molecular Formula: C32H39N5OS2
• Molecular Weight: 573.83 g/mol
• Exact Mass: 573.26
• IUPAC Name: 3-(2-methoxyphenyl)-9-[3-[[4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
• SMILES: COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccc(-c5ccsc5)cc4)n3C)CC2)CC1
• InChI: InChI=1S/C32H39N5OS2/c1-35-30(26-10-8-25(9-11-26)27-12-23-39-24-27)33-34-31(35)40-22-5-17-36-18-13-32(14-19-36)15-20-37(21-16-32)28-6-3-4-7-29(28)38-2/h3-4,6-12,23-24H,5,13-22H2,1-2H3
• InChIKey: RVQUGXAQXRVIGJ-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 46.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.83
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-9-[3-[[4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?

The IUPAC name of 3-(2-methoxyphenyl)-9-[3-[[4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane (CID 142573371) is 3-(2-methoxyphenyl)-9-[3-[[4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane.

What is the SMILES notation for 3-(2-methoxyphenyl)-9-[3-[[4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?

The canonical SMILES for 3-(2-methoxyphenyl)-9-[3-[[4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane is COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccc(-c5ccsc5)cc4)n3C)CC2)CC1.

What is the InChIKey of 3-(2-methoxyphenyl)-9-[3-[[4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?

The InChIKey is RVQUGXAQXRVIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5OS2/c1-35-30(26-10-8-25(9-11-26)27-12-23-39-24-27)33-34-31(35)40-22-5-17-36-18-13-32(14-19-36)15-20-37(21-16-32)28-6-3-4-7-29(28)38-2/h3-4,6-12,23-24H,5,13-22H2,1-2H3.

What are the key properties of 3-(2-methoxyphenyl)-9-[3-[[4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?

3-(2-methoxyphenyl)-9-[3-[[4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 573.83 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyphenyl)-9-[3-[[4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 142573371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).