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

C19H27N5O2S+2 — CID 7294233

IUPAC2-ethyl-5-[(S)-(3-methoxyphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@H](c3cccc(OC)c3)[NH+]3CC[NH+](C)CC3)c(O)n2n1
InChIInChI=1S/C19H25N5O2S/c1-4-15-20-19-24(21-15)18(25)17(27-19)16(23-10-8-22(2)9-11-23)13-6-5-7-14(12-13)26-3/h5-7,12,16,25H,4,8-11H2,1-3H3/p+2/t16-/m0/s1
InChIKeyCUJPXWWSTFIULO-INIZCTEOSA-P
MW389.53 g/mol
LogP-0.43
Rot. Bonds5

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

2-ethyl-5-[(S)-(3-methoxyphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7294233) has the molecular formula C19H27N5O2S+2 and a molecular weight of 389.53 g/mol. Its IUPAC name is 2-ethyl-5-[(S)-(3-methoxyphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name2-ethyl-5-[(S)-(3-methoxyphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7294233
Molecular FormulaC19H27N5O2S+2
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name2-ethyl-5-[(S)-(3-methoxyphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@H](c3cccc(OC)c3)[NH+]3CC[NH+](C)CC3)c(O)n2n1
InChIInChI=1S/C19H25N5O2S/c1-4-15-20-19-24(21-15)18(25)17(27-19)16(23-10-8-22(2)9-11-23)13-6-5-7-14(12-13)26-3/h5-7,12,16,25H,4,8-11H2,1-3H3/p+2/t16-/m0/s1
InChIKeyCUJPXWWSTFIULO-INIZCTEOSA-P
XLogP-0.43
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 ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-ethyl-5-[(R)-(3-methoxyphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293762
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)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293457
5-[(S)-(3-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294270
5-[(S)-(3-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105295
2-ethyl-5-[(S)-(3-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294065
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
2-ethyl-5-[(R)-(3-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677259
5-[(R)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293978
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
5-[(S)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 27280422

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(S)-(3-methoxyphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 2-ethyl-5-[(S)-(3-methoxyphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7294233) is 2-ethyl-5-[(S)-(3-methoxyphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 2-ethyl-5-[(S)-(3-methoxyphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 2-ethyl-5-[(S)-(3-methoxyphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@H](c3cccc(OC)c3)[NH+]3CC[NH+](C)CC3)c(O)n2n1.
What is the InChIKey of 2-ethyl-5-[(S)-(3-methoxyphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is CUJPXWWSTFIULO-INIZCTEOSA-P. The full InChI is InChI=1S/C19H25N5O2S/c1-4-15-20-19-24(21-15)18(25)17(27-19)16(23-10-8-22(2)9-11-23)13-6-5-7-14(12-13)26-3/h5-7,12,16,25H,4,8-11H2,1-3H3/p+2/t16-/m0/s1.
What are the key properties of 2-ethyl-5-[(S)-(3-methoxyphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
2-ethyl-5-[(S)-(3-methoxyphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 389.53 g/mol, XLogP of -0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(S)-(3-methoxyphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7294233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).