2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one

C20H20FN3O4S — CID 7600733

IUPAC2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H20FN3O4S/c21-16-6-2-3-7-17(16)22-11-13-23(14-12-22)19(25)9-10-24-20(26)15-5-1-4-8-18(15)29(24,27)28/h1-8H,9-14H2
InChIKeyXTKSZPFDMWBFHH-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.71
Rot. Bonds4

About 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 7600733) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID7600733
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H20FN3O4S/c21-16-6-2-3-7-17(16)22-11-13-23(14-12-22)19(25)9-10-24-20(26)15-5-1-4-8-18(15)29(24,27)28/h1-8H,9-14H2
InChIKeyXTKSZPFDMWBFHH-UHFFFAOYSA-N
XLogP1.71
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600728
2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 131934206
2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600731
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 18106218
4-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 22692254
2-[3-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 166201703
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014531
3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3-oxazinan-2-one
CID 110854608
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109029805
3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-1H-imidazol-2-one
CID 84578028
1-[4-(2-fluorophenyl)piperazin-1-yl]heptan-1-one
CID 3309376
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995427

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 7600733) is 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is XTKSZPFDMWBFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c21-16-6-2-3-7-17(16)22-11-13-23(14-12-22)19(25)9-10-24-20(26)15-5-1-4-8-18(15)29(24,27)28/h1-8H,9-14H2.
What are the key properties of 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 417.46 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 7600733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).