4-methyl-5-[4-methyl-5-[3-[(2S)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-methyl-5-[4-methyl-5-[3-[(2R)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

C46H58N10O2S2 — CID 159915780

About 4-methyl-5-[4-methyl-5-[3-[(2S)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-methyl-5-[4-methyl-5-[3-[(2R)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

4-methyl-5-[4-methyl-5-[3-[(2S)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-methyl-5-[4-methyl-5-[3-[(2R)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (PubChem CID 159915780) has the molecular formula C46H58N10O2S2 and a molecular weight of 847.17 g/mol. Its IUPAC name is 4-methyl-5-[4-methyl-5-[3-[(2S)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-methyl-5-[4-methyl-5-[3-[(2R)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 4-methyl-5-[4-methyl-5-[3-[(2S)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-methyl-5-[4-methyl-5-[3-[(2R)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
• PubChem CID: 159915780
• Molecular Formula: C46H58N10O2S2
• Molecular Weight: 847.17 g/mol
• Exact Mass: 846.42
• IUPAC Name: 4-methyl-5-[4-methyl-5-[3-[(2S)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-methyl-5-[4-methyl-5-[3-[(2R)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
• SMILES: Cc1ncoc1-c1nnc(SCCCN2CCC3(CC2)C[C@@H]3c2ccccc2)n1C.Cc1ncoc1-c1nnc(SCCCN2CCC3(CC2)C[C@H]3c2ccccc2)n1C
• InChI: InChI=1S/2C23H29N5OS/c2*1-17-20(29-16-24-17)21-25-26-22(27(21)2)30-14-6-11-28-12-9-23(10-13-28)15-19(23)18-7-4-3-5-8-18/h2*3-5,7-8,16,19H,6,9-15H2,1-2H3/t2*19-/m10/s1
• InChIKey: NXTJNOHNYQSJJJ-OYPHMNEHSA-N
• XLogP: 9.06
• TPSA: 119.96 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.17
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-methyl-5-[3-[(2S)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-methyl-5-[4-methyl-5-[3-[(2R)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?

The IUPAC name of 4-methyl-5-[4-methyl-5-[3-[(2S)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-methyl-5-[4-methyl-5-[3-[(2R)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (CID 159915780) is 4-methyl-5-[4-methyl-5-[3-[(2S)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-methyl-5-[4-methyl-5-[3-[(2R)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole.

What is the SMILES notation for 4-methyl-5-[4-methyl-5-[3-[(2S)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-methyl-5-[4-methyl-5-[3-[(2R)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?

The canonical SMILES for 4-methyl-5-[4-methyl-5-[3-[(2S)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-methyl-5-[4-methyl-5-[3-[(2R)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is Cc1ncoc1-c1nnc(SCCCN2CCC3(CC2)C[C@@H]3c2ccccc2)n1C.Cc1ncoc1-c1nnc(SCCCN2CCC3(CC2)C[C@H]3c2ccccc2)n1C.

What is the InChIKey of 4-methyl-5-[4-methyl-5-[3-[(2S)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-methyl-5-[4-methyl-5-[3-[(2R)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?

The InChIKey is NXTJNOHNYQSJJJ-OYPHMNEHSA-N. The full InChI is InChI=1S/2C23H29N5OS/c2*1-17-20(29-16-24-17)21-25-26-22(27(21)2)30-14-6-11-28-12-9-23(10-13-28)15-19(23)18-7-4-3-5-8-18/h2*3-5,7-8,16,19H,6,9-15H2,1-2H3/t2*19-/m10/s1.

What are the key properties of 4-methyl-5-[4-methyl-5-[3-[(2S)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-methyl-5-[4-methyl-5-[3-[(2R)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?

4-methyl-5-[4-methyl-5-[3-[(2S)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-methyl-5-[4-methyl-5-[3-[(2R)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole has a molecular weight of 847.17 g/mol, XLogP of 9.06, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[4-methyl-5-[3-[(2S)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-methyl-5-[4-methyl-5-[3-[(2R)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is sourced from PubChem (CID 159915780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).