[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-yl]methanone

C21H26F3N7O2S — CID 169104670

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-yl]methanone
SMILESO=C(N1CCC(Cc2nc(C(F)(F)F)ns2)CC1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1
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)
InChIKeyHHXJMKGKBWEQRC-UHFFFAOYSA-N
MW497.55 g/mol
LogP2.91
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-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-yl]methanone (PubChem CID 169104670) has the molecular formula C21H26F3N7O2S and a molecular weight of 497.55 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-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-yl]methanone
PubChem CID169104670
Molecular FormulaC21H26F3N7O2S
Molecular Weight497.55 g/mol
Exact Mass497.18
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-yl]methanone
SMILESO=C(N1CCC(Cc2nc(C(F)(F)F)ns2)CC1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1
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)
InChIKeyHHXJMKGKBWEQRC-UHFFFAOYSA-N
XLogP2.91
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
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-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone
CID 169104721
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104817
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104927
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105063
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
CID 169105523
[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

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-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-yl]methanone (CID 169104670) 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-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-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-yl]methanone is O=C(N1CCC(Cc2nc(C(F)(F)F)ns2)CC1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1.
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-yl]methanone?
The InChIKey is HHXJMKGKBWEQRC-UHFFFAOYSA-N. 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).
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-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-yl]methanone has a molecular weight of 497.55 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 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-yl]methanone is sourced from PubChem (CID 169104670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).