2-[4-[5-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazole

C31H38N6O2S — CID 142573422

About 2-[4-[5-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazole

2-[4-[5-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazole (PubChem CID 142573422) has the molecular formula C31H38N6O2S and a molecular weight of 558.75 g/mol. Its IUPAC name is 2-[4-[5-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[4-[5-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazole
• PubChem CID: 142573422
• Molecular Formula: C31H38N6O2S
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.28
• IUPAC Name: 2-[4-[5-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazole
• SMILES: COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccc(-c5ncco5)cc4)n3C)CC2)CC1
• InChI: InChI=1S/C31H38N6O2S/c1-35-28(24-8-10-25(11-9-24)29-32-16-22-39-29)33-34-30(35)40-23-5-17-36-18-12-31(13-19-36)14-20-37(21-15-31)26-6-3-4-7-27(26)38-2/h3-4,6-11,16,22H,5,12-15,17-21,23H2,1-2H3
• InChIKey: MSFHSIRZEOQLNY-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 72.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazole?

The IUPAC name of 2-[4-[5-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazole (CID 142573422) is 2-[4-[5-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazole.

What is the SMILES notation for 2-[4-[5-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazole?

The canonical SMILES for 2-[4-[5-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazole is COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccc(-c5ncco5)cc4)n3C)CC2)CC1.

What is the InChIKey of 2-[4-[5-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazole?

The InChIKey is MSFHSIRZEOQLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O2S/c1-35-28(24-8-10-25(11-9-24)29-32-16-22-39-29)33-34-30(35)40-23-5-17-36-18-12-31(13-19-36)14-20-37(21-15-31)26-6-3-4-7-27(26)38-2/h3-4,6-11,16,22H,5,12-15,17-21,23H2,1-2H3.

What are the key properties of 2-[4-[5-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazole?

2-[4-[5-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazole has a molecular weight of 558.75 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 142573422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).