[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-[difluoro(iodo)methyl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-yl]methanone

C21H26F2IN7OS — CID 170057396

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-[difluoro(iodo)methyl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-yl]methanone

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-[difluoro(iodo)methyl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-yl]methanone (PubChem CID 170057396) has the molecular formula C21H26F2IN7OS and a molecular weight of 589.45 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-[difluoro(iodo)methyl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-[difluoro(iodo)methyl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-yl]methanone
• PubChem CID: 170057396
• Molecular Formula: C21H26F2IN7OS
• Molecular Weight: 589.45 g/mol
• Exact Mass: 589.09
• IUPAC Name: [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-[difluoro(iodo)methyl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-yl]methanone
• SMILES: O=C(N1CCC(Cc2nc(C(F)(F)I)ns2)CC1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
• InChI: InChI=1S/C21H26F2IN7OS/c22-21(23,24)18-25-15(33-29-18)7-12-3-5-30(6-4-12)19(32)31-10-20(11-31)8-14(9-20)17-26-16(27-28-17)13-1-2-13/h12-14H,1-11H2,(H,26,27,28)
• InChIKey: RDSQDIPWKGPMQX-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.45
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-[difluoro(iodo)methyl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-yl]methanone (CID 170057396) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-[difluoro(iodo)methyl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-yl]methanone.

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

The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-[difluoro(iodo)methyl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-yl]methanone is O=C(N1CCC(Cc2nc(C(F)(F)I)ns2)CC1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.

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

The InChIKey is RDSQDIPWKGPMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2IN7OS/c22-21(23,24)18-25-15(33-29-18)7-12-3-5-30(6-4-12)19(32)31-10-20(11-31)8-14(9-20)17-26-16(27-28-17)13-1-2-13/h12-14H,1-11H2,(H,26,27,28).

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

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-[difluoro(iodo)methyl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 589.45 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-[difluoro(iodo)methyl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 170057396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).