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

C19H27N5O4S+2 — CID 2149037

IUPAC5-[(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
SMILESCOc1ccc([C@H](c2sc3ncnn3c2O)[NH+]2CC[NH+](CCO)CC2)cc1OC
InChIInChI=1S/C19H25N5O4S/c1-27-14-4-3-13(11-15(14)28-2)16(23-7-5-22(6-8-23)9-10-25)17-18(26)24-19(29-17)20-12-21-24/h3-4,11-12,16,25-26H,5-10H2,1-2H3/p+2/t16-/m1/s1
InChIKeySLTVOZKWVOFOBK-MRXNPFEDSA-P
MW421.52 g/mol
LogP-1.62
Rot. Bonds7

About 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

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 (PubChem CID 2149037) has the molecular formula C19H27N5O4S+2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID2149037
Molecular FormulaC19H27N5O4S+2
Molecular Weight421.52 g/mol
Exact Mass421.18
IUPAC Name5-[(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
SMILESCOc1ccc([C@H](c2sc3ncnn3c2O)[NH+]2CC[NH+](CCO)CC2)cc1OC
InChIInChI=1S/C19H25N5O4S/c1-27-14-4-3-13(11-15(14)28-2)16(23-7-5-22(6-8-23)9-10-25)17-18(26)24-19(29-17)20-12-21-24/h3-4,11-12,16,25-26H,5-10H2,1-2H3/p+2/t16-/m1/s1
InChIKeySLTVOZKWVOFOBK-MRXNPFEDSA-P
XLogP-1.62
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(3,4-dimethoxyphenyl)-[ethyl(2-hydroxyethyl)amino]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110381596
5-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104899
5-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807458
5-[(R)-(3,4-dimethoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98377517
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)-(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
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
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
methyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 2148941
5-[(R)-(3,4-dimethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98369900
5-[(S)-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7172857
5-[(4-ethoxy-3-methoxyphenyl)-morpholin-4-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110381631

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@H](c2sc3ncnn3c2O)[NH+]2CC[NH+](CCO)CC2)cc1OC.
What is the InChIKey of 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?
The InChIKey is SLTVOZKWVOFOBK-MRXNPFEDSA-P. The full InChI is InChI=1S/C19H25N5O4S/c1-27-14-4-3-13(11-15(14)28-2)16(23-7-5-22(6-8-23)9-10-25)17-18(26)24-19(29-17)20-12-21-24/h3-4,11-12,16,25-26H,5-10H2,1-2H3/p+2/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 421.52 g/mol, XLogP of -1.62, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2149037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).