[6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C27H36FN5OS — CID 166084007

About [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084007) has the molecular formula C27H36FN5OS and a molecular weight of 497.68 g/mol. Its IUPAC name is [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 166084007
• Molecular Formula: C27H36FN5OS
• Molecular Weight: 497.68 g/mol
• Exact Mass: 497.26
• IUPAC Name: [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: CCC(C)c1ncn(C2CC3(C2)CN(C(=O)N2CC4(CC(Cc5ccc(SC)cc5F)C4)C2)C3)n1
• InChI: InChI=1S/C27H36FN5OS/c1-4-18(2)24-29-17-33(30-24)21-11-27(12-21)15-32(16-27)25(34)31-13-26(14-31)9-19(10-26)7-20-5-6-22(35-3)8-23(20)28/h5-6,8,17-19,21H,4,7,9-16H2,1-3H3
• InChIKey: NKBGHHPSOOKXNV-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.68
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The IUPAC name of [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084007) is [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

What is the SMILES notation for [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The canonical SMILES for [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is CCC(C)c1ncn(C2CC3(C2)CN(C(=O)N2CC4(CC(Cc5ccc(SC)cc5F)C4)C2)C3)n1.

What is the InChIKey of [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The InChIKey is NKBGHHPSOOKXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5OS/c1-4-18(2)24-29-17-33(30-24)21-11-27(12-21)15-32(16-27)25(34)31-13-26(14-31)9-19(10-26)7-20-5-6-22(35-3)8-23(20)28/h5-6,8,17-19,21H,4,7,9-16H2,1-3H3.

What are the key properties of [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

[6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 497.68 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).