5-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C15H21N5O2S+2 — CID 2049691

IUPAC5-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCC[NH+]1CC[NH+]([C@@H](c2ccco2)c2sc3ncnn3c2O)CC1
InChIInChI=1S/C15H19N5O2S/c1-2-18-5-7-19(8-6-18)12(11-4-3-9-22-11)13-14(21)20-15(23-13)16-10-17-20/h3-4,9-10,12,21H,2,5-8H2,1H3/p+2/t12-/m0/s1
InChIKeyODUDLEXHHRGCEH-LBPRGKRZSA-P
MW335.43 g/mol
LogP-1.02
Rot. Bonds4

About 5-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 2049691) has the molecular formula C15H21N5O2S+2 and a molecular weight of 335.43 g/mol. Its IUPAC name is 5-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID2049691
Molecular FormulaC15H21N5O2S+2
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name5-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCC[NH+]1CC[NH+]([C@@H](c2ccco2)c2sc3ncnn3c2O)CC1
InChIInChI=1S/C15H19N5O2S/c1-2-18-5-7-19(8-6-18)12(11-4-3-9-22-11)13-14(21)20-15(23-13)16-10-17-20/h3-4,9-10,12,21H,2,5-8H2,1H3/p+2/t12-/m0/s1
InChIKeyODUDLEXHHRGCEH-LBPRGKRZSA-P
XLogP-1.02
TPSA72.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol with MolForge

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Launch Full Analysis

Related Compounds

5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7172883
5-[(R)-furan-2-yl(piperidin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2144949
2-(furan-2-yl)-5-[(R)-furan-2-yl-(4-methylpiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7286707
5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2148857
5-[(R)-(4-ethylpiperazine-1,4-diium-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104819
5-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2149037
2-ethyl-5-[(R)-furan-2-yl(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294443
5-[(R)-(2-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294264
furan-2-yl-[4-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 2049683
2-ethyl-5-[(S)-furan-2-yl-[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293715
5-[(R)-(4-ethylpiperazine-1,4-diium-1-yl)-(4-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105147
5-[(R)-furan-2-yl(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105393

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 2049691) is 5-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CC[NH+]1CC[NH+]([C@@H](c2ccco2)c2sc3ncnn3c2O)CC1.
What is the InChIKey of 5-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is ODUDLEXHHRGCEH-LBPRGKRZSA-P. The full InChI is InChI=1S/C15H19N5O2S/c1-2-18-5-7-19(8-6-18)12(11-4-3-9-22-11)13-14(21)20-15(23-13)16-10-17-20/h3-4,9-10,12,21H,2,5-8H2,1H3/p+2/t12-/m0/s1.
What are the key properties of 5-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 335.43 g/mol, XLogP of -1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 2049691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).