1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

C26H30N4O4S — CID 42734355

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 42734355) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 42734355
• Molecular Formula: C26H30N4O4S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.20
• IUPAC Name: 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: COc1ccccc1-n1c(SCCCC(=O)N2CCC3(CC2)OCCO3)nnc1-c1ccccc1
• InChI: InChI=1S/C26H30N4O4S/c1-32-22-11-6-5-10-21(22)30-24(20-8-3-2-4-9-20)27-28-25(30)35-19-7-12-23(31)29-15-13-26(14-16-29)33-17-18-34-26/h2-6,8-11H,7,12-19H2,1H3
• InChIKey: YLBWKRKDJIERIH-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 78.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	4.18
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 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 42734355) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is COc1ccccc1-n1c(SCCCC(=O)N2CCC3(CC2)OCCO3)nnc1-c1ccccc1.

What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The InChIKey is YLBWKRKDJIERIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-32-22-11-6-5-10-21(22)30-24(20-8-3-2-4-9-20)27-28-25(30)35-19-7-12-23(31)29-15-13-26(14-16-29)33-17-18-34-26/h2-6,8-11H,7,12-19H2,1H3.

What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 494.62 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 42734355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).