1-[4-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]piperazin-1-yl]ethanone

C20H19ClFN3OS — CID 91004074

IUPAC1-[4-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(F)(c2ccc3ncsc3c2)c2ccccc2Cl)CC1
InChIInChI=1S/C20H19ClFN3OS/c1-14(26)24-8-10-25(11-9-24)20(22,16-4-2-3-5-17(16)21)15-6-7-18-19(12-15)27-13-23-18/h2-7,12-13H,8-11H2,1H3
InChIKeyFKSRZQAIOONCRM-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.28
Rot. Bonds3

About 1-[4-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]piperazin-1-yl]ethanone

1-[4-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]piperazin-1-yl]ethanone (PubChem CID 91004074) has the molecular formula C20H19ClFN3OS and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-[4-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]piperazin-1-yl]ethanone
PubChem CID91004074
Molecular FormulaC20H19ClFN3OS
Molecular Weight403.91 g/mol
Exact Mass403.09
IUPAC Name1-[4-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(F)(c2ccc3ncsc3c2)c2ccccc2Cl)CC1
InChIInChI=1S/C20H19ClFN3OS/c1-14(26)24-8-10-25(11-9-24)20(22,16-4-2-3-5-17(16)21)15-6-7-18-19(12-15)27-13-23-18/h2-7,12-13H,8-11H2,1H3
InChIKeyFKSRZQAIOONCRM-UHFFFAOYSA-N
XLogP4.28
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-[4-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]piperazin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]piperazin-1-yl]ethanone (CID 91004074) is 1-[4-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(F)(c2ccc3ncsc3c2)c2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]piperazin-1-yl]ethanone?
The InChIKey is FKSRZQAIOONCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3OS/c1-14(26)24-8-10-25(11-9-24)20(22,16-4-2-3-5-17(16)21)15-6-7-18-19(12-15)27-13-23-18/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 1-[4-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]piperazin-1-yl]ethanone?
1-[4-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]piperazin-1-yl]ethanone has a molecular weight of 403.91 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91004074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).