5-[5-[3-[(2S,3R)-2-(3,5-dichlorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole

C22H25Cl2N5OS — CID 121304742

About 5-[5-[3-[(2S,3R)-2-(3,5-dichlorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole

5-[5-[3-[(2S,3R)-2-(3,5-dichlorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole (PubChem CID 121304742) has the molecular formula C22H25Cl2N5OS and a molecular weight of 478.45 g/mol. Its IUPAC name is 5-[5-[3-[(2S,3R)-2-(3,5-dichlorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole.

Molecular Properties

• Compound Name: 5-[5-[3-[(2S,3R)-2-(3,5-dichlorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
• PubChem CID: 121304742
• Molecular Formula: C22H25Cl2N5OS
• Molecular Weight: 478.45 g/mol
• Exact Mass: 477.12
• IUPAC Name: 5-[5-[3-[(2S,3R)-2-(3,5-dichlorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
• SMILES: Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3cc(Cl)cc(Cl)c3)C2)n1C
• InChI: InChI=1S/C22H25Cl2N5OS/c1-14-19(30-13-25-14)20-26-27-21(28(20)2)31-7-3-5-29-6-4-22(12-29)11-18(22)15-8-16(23)10-17(24)9-15/h8-10,13,18H,3-7,11-12H2,1-2H3/t18-,22+/m0/s1
• InChIKey: FCYQRIODPYABJL-PGRDOPGGSA-N
• XLogP: 5.45
• TPSA: 59.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.45
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[(2S,3R)-2-(3,5-dichlorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?

The IUPAC name of 5-[5-[3-[(2S,3R)-2-(3,5-dichlorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole (CID 121304742) is 5-[5-[3-[(2S,3R)-2-(3,5-dichlorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole.

What is the SMILES notation for 5-[5-[3-[(2S,3R)-2-(3,5-dichlorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?

The canonical SMILES for 5-[5-[3-[(2S,3R)-2-(3,5-dichlorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole is Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3cc(Cl)cc(Cl)c3)C2)n1C.

What is the InChIKey of 5-[5-[3-[(2S,3R)-2-(3,5-dichlorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?

The InChIKey is FCYQRIODPYABJL-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H25Cl2N5OS/c1-14-19(30-13-25-14)20-26-27-21(28(20)2)31-7-3-5-29-6-4-22(12-29)11-18(22)15-8-16(23)10-17(24)9-15/h8-10,13,18H,3-7,11-12H2,1-2H3/t18-,22+/m0/s1.

What are the key properties of 5-[5-[3-[(2S,3R)-2-(3,5-dichlorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?

5-[5-[3-[(2S,3R)-2-(3,5-dichlorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole has a molecular weight of 478.45 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[(2S,3R)-2-(3,5-dichlorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 121304742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).