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

C19H27N5O2S+2 — CID 7199234

IUPAC5-[(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
SMILESCCOc1ccc([C@H](c2sc3nc(C)nn3c2O)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C19H25N5O2S/c1-4-26-15-7-5-14(6-8-15)16(23-11-9-22(3)10-12-23)17-18(25)24-19(27-17)20-13(2)21-24/h5-8,16,25H,4,9-12H2,1-3H3/p+2/t16-/m1/s1
InChIKeyINDPQVWTLNIAPO-MRXNPFEDSA-P
MW389.53 g/mol
LogP-0.29
Rot. Bonds5

About 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

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 (PubChem CID 7199234) has the molecular formula C19H27N5O2S+2 and a molecular weight of 389.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID7199234
Molecular FormulaC19H27N5O2S+2
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name5-[(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
SMILESCCOc1ccc([C@H](c2sc3nc(C)nn3c2O)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C19H25N5O2S/c1-4-26-15-7-5-14(6-8-15)16(23-11-9-22(3)10-12-23)17-18(25)24-19(27-17)20-13(2)21-24/h5-8,16,25H,4,9-12H2,1-3H3/p+2/t16-/m1/s1
InChIKeyINDPQVWTLNIAPO-MRXNPFEDSA-P
XLogP-0.29
TPSA68.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(R)-(4-ethoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199162
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
1-[4-[(R)-(4-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7199329
5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199105
5-[(R)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293617
5-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293619
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-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-methyl-5-[(R)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104709
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
5-[(S)-(4-ethoxy-3-methoxyphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199052
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is INDPQVWTLNIAPO-MRXNPFEDSA-P. The full InChI is InChI=1S/C19H25N5O2S/c1-4-26-15-7-5-14(6-8-15)16(23-11-9-22(3)10-12-23)17-18(25)24-19(27-17)20-13(2)21-24/h5-8,16,25H,4,9-12H2,1-3H3/p+2/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 389.53 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7199234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).