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

C18H24FN5OS+2 — CID 7105147

IUPAC5-[(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
SMILESCC[NH+]1CC[NH+]([C@H](c2ccc(F)cc2)c2sc3nc(C)nn3c2O)CC1
InChIInChI=1S/C18H22FN5OS/c1-3-22-8-10-23(11-9-22)15(13-4-6-14(19)7-5-13)16-17(25)24-18(26-16)20-12(2)21-24/h4-7,15,25H,3,8-11H2,1-2H3/p+2/t15-/m1/s1
InChIKeyUFBMLJQSQCEAMJ-OAHLLOKOSA-P
MW377.49 g/mol
LogP-0.16
Rot. Bonds4

About 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

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 (PubChem CID 7105147) has the molecular formula C18H24FN5OS+2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID7105147
Molecular FormulaC18H24FN5OS+2
Molecular Weight377.49 g/mol
Exact Mass377.17
IUPAC Name5-[(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
SMILESCC[NH+]1CC[NH+]([C@H](c2ccc(F)cc2)c2sc3nc(C)nn3c2O)CC1
InChIInChI=1S/C18H22FN5OS/c1-3-22-8-10-23(11-9-22)15(13-4-6-14(19)7-5-13)16-17(25)24-18(26-16)20-12(2)21-24/h4-7,15,25H,3,8-11H2,1-2H3/p+2/t15-/m1/s1
InChIKeyUFBMLJQSQCEAMJ-OAHLLOKOSA-P
XLogP-0.16
TPSA59.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(S)-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2046615
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
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-[(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-fluorophenyl)-pyrrolidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293491
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
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
5-[(S)-(4-hydroxypiperidin-1-ium-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7099188
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)-(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)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105079

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[NH+]1CC[NH+]([C@H](c2ccc(F)cc2)c2sc3nc(C)nn3c2O)CC1.
What is the InChIKey of 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?
The InChIKey is UFBMLJQSQCEAMJ-OAHLLOKOSA-P. The full InChI is InChI=1S/C18H22FN5OS/c1-3-22-8-10-23(11-9-22)15(13-4-6-14(19)7-5-13)16-17(25)24-18(26-16)20-12(2)21-24/h4-7,15,25H,3,8-11H2,1-2H3/p+2/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 377.49 g/mol, XLogP of -0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7105147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).