[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C22H32N6O3S — CID 169105433

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(CNC3CS(=O)(=O)C3)C2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C22H32N6O3S/c29-20(27-10-21(11-27)3-14(4-21)7-23-17-8-32(30,31)9-17)28-12-22(13-28)5-16(6-22)19-24-18(25-26-19)15-1-2-15/h14-17,23H,1-13H2,(H,24,25,26)
InChIKeyMYKBOLGNMGNIMF-UHFFFAOYSA-N
MW460.60 g/mol
LogP1.08
Rot. Bonds5

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169105433) has the molecular formula C22H32N6O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID169105433
Molecular FormulaC22H32N6O3S
Molecular Weight460.60 g/mol
Exact Mass460.23
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(CNC3CS(=O)(=O)C3)C2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C22H32N6O3S/c29-20(27-10-21(11-27)3-14(4-21)7-23-17-8-32(30,31)9-17)28-12-22(13-28)5-16(6-22)19-24-18(25-26-19)15-1-2-15/h14-17,23H,1-13H2,(H,24,25,26)
InChIKeyMYKBOLGNMGNIMF-UHFFFAOYSA-N
XLogP1.08
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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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]-[6-[[(1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169105433) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-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]-[6-[[(1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(CNC3CS(=O)(=O)C3)C2)C1)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]-[6-[[(1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is MYKBOLGNMGNIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3S/c29-20(27-10-21(11-27)3-14(4-21)7-23-17-8-32(30,31)9-17)28-12-22(13-28)5-16(6-22)19-24-18(25-26-19)15-1-2-15/h14-17,23H,1-13H2,(H,24,25,26).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[(1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 460.60 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 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]-[6-[[(1,1-dioxothietan-3-yl)amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169105433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).