5-[(R)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-thiophen-2-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C16H23N5O2S2+2 — CID 7105449

IUPAC5-[(R)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-thiophen-2-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3cccs3)[NH+]3CC[NH+](CCO)CC3)c(O)n2n1
InChIInChI=1S/C16H21N5O2S2/c1-11-17-16-21(18-11)15(23)14(25-16)13(12-3-2-10-24-12)20-6-4-19(5-7-20)8-9-22/h2-3,10,13,22-23H,4-9H2,1H3/p+2
InChIKeyNITYWGQBNNQLBA-UHFFFAOYSA-P
MW381.53 g/mol
LogP-1.27
Rot. Bonds5

About 5-[(R)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-thiophen-2-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(R)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-thiophen-2-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7105449) has the molecular formula C16H23N5O2S2+2 and a molecular weight of 381.53 g/mol. Its IUPAC name is 5-[(R)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-thiophen-2-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(R)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-thiophen-2-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7105449
Molecular FormulaC16H23N5O2S2+2
Molecular Weight381.53 g/mol
Exact Mass381.13
IUPAC Name5-[(R)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-thiophen-2-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3cccs3)[NH+]3CC[NH+](CCO)CC3)c(O)n2n1
InChIInChI=1S/C16H21N5O2S2/c1-11-17-16-21(18-11)15(23)14(25-16)13(12-3-2-10-24-12)20-6-4-19(5-7-20)8-9-22/h2-3,10,13,22-23H,4-9H2,1H3/p+2
InChIKeyNITYWGQBNNQLBA-UHFFFAOYSA-P
XLogP-1.27
TPSA79.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(R)-(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105085
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)-(4-benzylpiperazine-1,4-diium-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104769
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
2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294368
2-methyl-5-[(R)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104709
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
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-methyl-5-[(S)-(4-methylphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104813
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-methyl-5-[(S)-phenyl(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104775
5-[(R)-(4-ethoxyphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199234

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-thiophen-2-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(R)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-thiophen-2-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7105449) is 5-[(R)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-thiophen-2-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(R)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-thiophen-2-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(R)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-thiophen-2-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3cccs3)[NH+]3CC[NH+](CCO)CC3)c(O)n2n1.
What is the InChIKey of 5-[(R)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-thiophen-2-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is NITYWGQBNNQLBA-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H21N5O2S2/c1-11-17-16-21(18-11)15(23)14(25-16)13(12-3-2-10-24-12)20-6-4-19(5-7-20)8-9-22/h2-3,10,13,22-23H,4-9H2,1H3/p+2.
What are the key properties of 5-[(R)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-thiophen-2-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(R)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-thiophen-2-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 381.53 g/mol, XLogP of -1.27, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-thiophen-2-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7105449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).