1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone

C21H20FN5OS2 — CID 27955077

IUPAC1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2sc3ccccc3n12)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C21H20FN5OS2/c22-16-6-2-1-5-15(16)13-25-9-11-26(12-10-25)19(28)14-29-20-23-24-21-27(20)17-7-3-4-8-18(17)30-21/h1-8H,9-14H2
InChIKeyQJHIYIJRMGBYJV-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.52
Rot. Bonds5

About 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone

1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone (PubChem CID 27955077) has the molecular formula C21H20FN5OS2 and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
PubChem CID27955077
Molecular FormulaC21H20FN5OS2
Molecular Weight441.56 g/mol
Exact Mass441.11
IUPAC Name1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2sc3ccccc3n12)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C21H20FN5OS2/c22-16-6-2-1-5-15(16)13-25-9-11-26(12-10-25)19(28)14-29-20-23-24-21-27(20)17-7-3-4-8-18(17)30-21/h1-8H,9-14H2
InChIKeyQJHIYIJRMGBYJV-UHFFFAOYSA-N
XLogP3.52
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 29247392
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 34869362
1-(2-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol
CID 71942966
2-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 110709172
N-cyclopropyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612839
N,N-dicyclohexyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2403936
2-(2-fluorophenyl)sulfanyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55359683
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;hydrochloride
CID 171151119
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
2-(4-chlorophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074065
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 17459323

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The IUPAC name of 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone (CID 27955077) is 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The canonical SMILES for 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone is O=C(CSc1nnc2sc3ccccc3n12)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The InChIKey is QJHIYIJRMGBYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS2/c22-16-6-2-1-5-15(16)13-25-9-11-26(12-10-25)19(28)14-29-20-23-24-21-27(20)17-7-3-4-8-18(17)30-21/h1-8H,9-14H2.
What are the key properties of 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone has a molecular weight of 441.56 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone is sourced from PubChem (CID 27955077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).