1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]ethanone

C17H22N5O2S2+ — CID 7294502

IUPAC1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]ethanone
SMILESCCc1nc2sc([C@H](c3cccs3)[NH+]3CCN(C(C)=O)CC3)c(O)n2n1
InChIInChI=1S/C17H21N5O2S2/c1-3-13-18-17-22(19-13)16(24)15(26-17)14(12-5-4-10-25-12)21-8-6-20(7-9-21)11(2)23/h4-5,10,14,24H,3,6-9H2,1-2H3/p+1/t14-/m0/s1
InChIKeySAZALQHEVMKNJA-AWEZNQCLSA-O
MW392.53 g/mol
LogP0.96
Rot. Bonds4

About 1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]ethanone

1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]ethanone (PubChem CID 7294502) has the molecular formula C17H22N5O2S2+ and a molecular weight of 392.53 g/mol. Its IUPAC name is 1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]ethanone
PubChem CID7294502
Molecular FormulaC17H22N5O2S2+
Molecular Weight392.53 g/mol
Exact Mass392.12
IUPAC Name1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]ethanone
SMILESCCc1nc2sc([C@H](c3cccs3)[NH+]3CCN(C(C)=O)CC3)c(O)n2n1
InChIInChI=1S/C17H21N5O2S2/c1-3-13-18-17-22(19-13)16(24)15(26-17)14(12-5-4-10-25-12)21-8-6-20(7-9-21)11(2)23/h4-5,10,14,24H,3,6-9H2,1-2H3/p+1/t14-/m0/s1
InChIKeySAZALQHEVMKNJA-AWEZNQCLSA-O
XLogP0.96
TPSA75.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]ethanone with MolForge

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Related Compounds

5-[(S)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294037
2-ethyl-5-[(S)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294441
2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293457
2-ethyl-5-[morpholin-4-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576148
1-[4-[(S)-(4-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 7294463
5-[3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576335
2-ethyl-5-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294185
2-ethyl-5-[(R)-(2-fluorophenyl)-piperidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293569
1-[4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7475789
1-[4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 7294489
1-[4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperazin-1-yl]ethanone
CID 7294487
2-ethyl-5-[(S)-(4-fluorophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293491

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]ethanone (CID 7294502) is 1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]ethanone is CCc1nc2sc([C@H](c3cccs3)[NH+]3CCN(C(C)=O)CC3)c(O)n2n1.
What is the InChIKey of 1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]ethanone?
The InChIKey is SAZALQHEVMKNJA-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H21N5O2S2/c1-3-13-18-17-22(19-13)16(24)15(26-17)14(12-5-4-10-25-12)21-8-6-20(7-9-21)11(2)23/h4-5,10,14,24H,3,6-9H2,1-2H3/p+1/t14-/m0/s1.
What are the key properties of 1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]ethanone?
1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]ethanone has a molecular weight of 392.53 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 7294502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).