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

C22H32N6O3S — CID 169104213

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1)N1CC2(CC(N3CCS(=O)(=O)CC3)C2)C1
InChIInChI=1S/C22H32N6O3S/c29-20(28-13-22(14-28)9-17(10-22)26-3-5-32(30,31)6-4-26)27-11-21(12-27)7-16(8-21)19-23-18(24-25-19)15-1-2-15/h15-17H,1-14H2,(H,23,24,25)
InChIKeyPNUFUBCBNOZPNP-UHFFFAOYSA-N
MW460.60 g/mol
LogP1.18
Rot. Bonds3

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-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-dioxo-1,4-thiazinan-4-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104213) 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-dioxo-1,4-thiazinan-4-yl)-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-dioxo-1,4-thiazinan-4-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID169104213
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-dioxo-1,4-thiazinan-4-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1)N1CC2(CC(N3CCS(=O)(=O)CC3)C2)C1
InChIInChI=1S/C22H32N6O3S/c29-20(28-13-22(14-28)9-17(10-22)26-3-5-32(30,31)6-4-26)27-11-21(12-27)7-16(8-21)19-23-18(24-25-19)15-1-2-15/h15-17H,1-14H2,(H,23,24,25)
InChIKeyPNUFUBCBNOZPNP-UHFFFAOYSA-N
XLogP1.18
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 51.18
H-Bond Donors ≤ 51
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-dioxo-1,4-thiazinan-4-yl)-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-dioxo-1,4-thiazinan-4-yl)-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-dioxo-1,4-thiazinan-4-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104213) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-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-dioxo-1,4-thiazinan-4-yl)-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-dioxo-1,4-thiazinan-4-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1)N1CC2(CC(N3CCS(=O)(=O)CC3)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-dioxo-1,4-thiazinan-4-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is PNUFUBCBNOZPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3S/c29-20(28-13-22(14-28)9-17(10-22)26-3-5-32(30,31)6-4-26)27-11-21(12-27)7-16(8-21)19-23-18(24-25-19)15-1-2-15/h15-17H,1-14H2,(H,23,24,25).
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-dioxo-1,4-thiazinan-4-yl)-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-dioxo-1,4-thiazinan-4-yl)-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 460.60 g/mol, XLogP of 1.18, 3 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]-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).