1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione

C22H22FN3O2S — CID 9239011

IUPAC1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2S/c23-17-7-5-16(6-8-17)19(27)9-10-22(28)26-13-11-25(12-14-26)15-21-24-18-3-1-2-4-20(18)29-21/h1-8H,9-15H2
InChIKeyYVFSUCBLQLELGE-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.74
Rot. Bonds6

About 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione (PubChem CID 9239011) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
PubChem CID9239011
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2S/c23-17-7-5-16(6-8-17)19(27)9-10-22(28)26-13-11-25(12-14-26)15-21-24-18-3-1-2-4-20(18)29-21/h1-8H,9-15H2
InChIKeyYVFSUCBLQLELGE-UHFFFAOYSA-N
XLogP3.74
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione 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

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9239348
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9237667
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 31792498
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one
CID 8732892
2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 112764820
3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 9225895
1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 9225905
(3aR,7aR)-2-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 40891172
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 51290076
3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 55361542

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione (CID 9239011) is 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione is O=C(CCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione?
The InChIKey is YVFSUCBLQLELGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c23-17-7-5-16(6-8-17)19(27)9-10-22(28)26-13-11-25(12-14-26)15-21-24-18-3-1-2-4-20(18)29-21/h1-8H,9-15H2.
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione?
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione has a molecular weight of 411.50 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione is sourced from PubChem (CID 9239011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).