[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-ium-1-yl]methanone

C21H27F3N7O2S+ — CID 169104669

IUPAC[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-ium-1-yl]methanone
SMILESO=C(N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1)[NH+]1CCC(Cc2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C21H26F3N7O2S/c22-21(23,24)17-25-14(34-29-17)7-12-1-5-30(6-2-12)18(32)31-10-19(11-31)8-13(9-19)15-26-16(28-27-15)20(33)3-4-20/h12-13,33H,1-11H2,(H,26,27,28)/p+1
InChIKeyHHXJMKGKBWEQRC-UHFFFAOYSA-O
MW498.56 g/mol
LogP1.49
Rot. Bonds4

About [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-ium-1-yl]methanone

[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-ium-1-yl]methanone (PubChem CID 169104669) has the molecular formula C21H27F3N7O2S+ and a molecular weight of 498.56 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-ium-1-yl]methanone.

Molecular Properties

Compound Name[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-ium-1-yl]methanone
PubChem CID169104669
Molecular FormulaC21H27F3N7O2S+
Molecular Weight498.56 g/mol
Exact Mass498.19
IUPAC Name[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-ium-1-yl]methanone
SMILESO=C(N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1)[NH+]1CCC(Cc2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C21H26F3N7O2S/c22-21(23,24)17-25-14(34-29-17)7-12-1-5-30(6-2-12)18(32)31-10-19(11-31)8-13(9-19)15-26-16(28-27-15)20(33)3-4-20/h12-13,33H,1-11H2,(H,26,27,28)/p+1
InChIKeyHHXJMKGKBWEQRC-UHFFFAOYSA-O
XLogP1.49
TPSA112.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-ium-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-ium-1-yl]methanone?
The IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-ium-1-yl]methanone (CID 169104669) is [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-ium-1-yl]methanone.
What is the SMILES notation for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-ium-1-yl]methanone?
The canonical SMILES for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-ium-1-yl]methanone is O=C(N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1)[NH+]1CCC(Cc2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-ium-1-yl]methanone?
The InChIKey is HHXJMKGKBWEQRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26F3N7O2S/c22-21(23,24)17-25-14(34-29-17)7-12-1-5-30(6-2-12)18(32)31-10-19(11-31)8-13(9-19)15-26-16(28-27-15)20(33)3-4-20/h12-13,33H,1-11H2,(H,26,27,28)/p+1.
What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-ium-1-yl]methanone?
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-ium-1-yl]methanone has a molecular weight of 498.56 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]methyl]piperidin-1-ium-1-yl]methanone is sourced from PubChem (CID 169104669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).