5-[(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C24H26FN5OS — CID 16810590

IUPAC5-[(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc(C(c3ccc(F)cc3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1
InChIInChI=1S/C24H26FN5OS/c1-2-20-26-24-30(27-20)23(31)22(32-24)21(18-8-10-19(25)11-9-18)29-14-12-28(13-15-29)16-17-6-4-3-5-7-17/h3-11,21,31H,2,12-16H2,1H3
InChIKeyGJXJWNYTDHXINY-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.11
Rot. Bonds6

About 5-[(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 16810590) has the molecular formula C24H26FN5OS and a molecular weight of 451.57 g/mol. Its IUPAC name is 5-[(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID16810590
Molecular FormulaC24H26FN5OS
Molecular Weight451.57 g/mol
Exact Mass451.18
IUPAC Name5-[(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc(C(c3ccc(F)cc3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1
InChIInChI=1S/C24H26FN5OS/c1-2-20-26-24-30(27-20)23(31)22(32-24)21(18-8-10-19(25)11-9-18)29-14-12-28(13-15-29)16-17-6-4-3-5-7-17/h3-11,21,31H,2,12-16H2,1H3
InChIKeyGJXJWNYTDHXINY-UHFFFAOYSA-N
XLogP4.11
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-benzylpiperazin-1-yl)-(3,4-difluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576261
5-[(S)-(4-benzylpiperazin-1-yl)-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677571
5-[(R)-(4-benzylpiperazin-1-yl)-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677531
2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677778
5-[(S)-(4-benzylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675299
5-[(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4618244
methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 18576060
2-ethyl-5-[(S)-(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294224
5-[(4-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576198
1-[4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperazin-1-yl]ethanone
CID 7294487
5-[(3,4-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16822855
2-ethyl-5-[(R)-(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294353

Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 16810590) is 5-[(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc(C(c3ccc(F)cc3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1.
What is the InChIKey of 5-[(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is GJXJWNYTDHXINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5OS/c1-2-20-26-24-30(27-20)23(31)22(32-24)21(18-8-10-19(25)11-9-18)29-14-12-28(13-15-29)16-17-6-4-3-5-7-17/h3-11,21,31H,2,12-16H2,1H3.
What are the key properties of 5-[(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 451.57 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 16810590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).