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'}

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Related Compounds

1-[4-(1,3-Benzothiazol-2-yl)piperidino]-2-[(2-chlorophenyl)sulfanyl]-1-ethanone
CID 1479988
1-[4-(1,3-Benzothiazol-2-yl)piperidino]-2-[(4-chlorophenyl)sulfanyl]-1-ethanone
CID 1489055
1,3-Benzothiazol-6-yl-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 2574619
(4-Benzhydrylpiperazin-1-yl)-(5-chloro-1,3-benzothiazol-2-yl)methanone
CID 127045666
[4-(1,3-Benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 9238431
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(3-pyridinylmethyl)acetamide
CID 1227034
1-[4-(1,3-Benzothiazole-2-carbonyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 16670684
2-[1,3-Benzothiazol-2-ylmethyl(methyl)amino]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 17526515
1-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-4-(2-chlorophenyl)-3-methyl-2H-pyrrol-5-one
CID 76331151
1-[4-[[4-(3-Chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]piperazin-1-yl]ethanone
CID 46212936
4-[[4-(3-Chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]piperazin-2-one
CID 57695153
4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboxamide
CID 57695159

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).