[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-fluoro-5-sulfanylphenyl)methyl]piperidin-1-yl]methanone

C24H30FN5OS — CID 166084122

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-fluoro-5-sulfanylphenyl)methyl]piperidin-1-yl]methanone

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-fluoro-5-sulfanylphenyl)methyl]piperidin-1-yl]methanone (PubChem CID 166084122) has the molecular formula C24H30FN5OS and a molecular weight of 455.60 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-fluoro-5-sulfanylphenyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-fluoro-5-sulfanylphenyl)methyl]piperidin-1-yl]methanone
• PubChem CID: 166084122
• Molecular Formula: C24H30FN5OS
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.22
• IUPAC Name: [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-fluoro-5-sulfanylphenyl)methyl]piperidin-1-yl]methanone
• SMILES: O=C(N1CCC(Cc2cc(S)ccc2F)CC1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
• InChI: InChI=1S/C24H30FN5OS/c25-21-4-3-20(32)10-18(21)9-16-5-7-28(8-6-16)23(31)29-13-24(14-29)11-19(12-24)30-15-26-22(27-30)17-1-2-17/h3-4,10,15-17,19,32H,1-2,5-9,11-14H2
• InChIKey: SYCHADCDNXEABJ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 54.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-fluoro-5-sulfanylphenyl)methyl]piperidin-1-yl]methanone?

The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-fluoro-5-sulfanylphenyl)methyl]piperidin-1-yl]methanone (CID 166084122) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-fluoro-5-sulfanylphenyl)methyl]piperidin-1-yl]methanone.

What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-fluoro-5-sulfanylphenyl)methyl]piperidin-1-yl]methanone?

The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-fluoro-5-sulfanylphenyl)methyl]piperidin-1-yl]methanone is O=C(N1CCC(Cc2cc(S)ccc2F)CC1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.

What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-fluoro-5-sulfanylphenyl)methyl]piperidin-1-yl]methanone?

The InChIKey is SYCHADCDNXEABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5OS/c25-21-4-3-20(32)10-18(21)9-16-5-7-28(8-6-16)23(31)29-13-24(14-29)11-19(12-24)30-15-26-22(27-30)17-1-2-17/h3-4,10,15-17,19,32H,1-2,5-9,11-14H2.

What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-fluoro-5-sulfanylphenyl)methyl]piperidin-1-yl]methanone?

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-fluoro-5-sulfanylphenyl)methyl]piperidin-1-yl]methanone has a molecular weight of 455.60 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-fluoro-5-sulfanylphenyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 166084122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).