3-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-1,2-benzothiazole 1,1-dioxide

C20H21FN4O2S — CID 126892957

IUPAC3-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CC(N3CCN(c4ccc(F)cc4)CC3)C2)c2ccccc21
InChIInChI=1S/C20H21FN4O2S/c21-15-5-7-16(8-6-15)23-9-11-24(12-10-23)17-13-25(14-17)20-18-3-1-2-4-19(18)28(26,27)22-20/h1-8,17H,9-14H2
InChIKeyHYVOTJRNXYMSKG-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.78
Rot. Bonds2

About 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-1,2-benzothiazole 1,1-dioxide

3-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-1,2-benzothiazole 1,1-dioxide (PubChem CID 126892957) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-1,2-benzothiazole 1,1-dioxide
PubChem CID126892957
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name3-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CC(N3CCN(c4ccc(F)cc4)CC3)C2)c2ccccc21
InChIInChI=1S/C20H21FN4O2S/c21-15-5-7-16(8-6-15)23-9-11-24(12-10-23)17-13-25(14-17)20-18-3-1-2-4-19(18)28(26,27)22-20/h1-8,17H,9-14H2
InChIKeyHYVOTJRNXYMSKG-UHFFFAOYSA-N
XLogP1.78
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide
CID 133352002
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]pyrimidine
CID 126892915
3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 133431566
3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide
CID 133328771
[4-(4-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methanone
CID 55970169
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 55386626
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720336
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine
CID 133370463
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]phthalazine
CID 126892995
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 7304650
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-4,6-dimethylpyrimidine
CID 126892916
3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 133462505

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-1,2-benzothiazole 1,1-dioxide (CID 126892957) is 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(N2CC(N3CCN(c4ccc(F)cc4)CC3)C2)c2ccccc21.
What is the InChIKey of 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is HYVOTJRNXYMSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c21-15-5-7-16(8-6-15)23-9-11-24(12-10-23)17-13-25(14-17)20-18-3-1-2-4-19(18)28(26,27)22-20/h1-8,17H,9-14H2.
What are the key properties of 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-1,2-benzothiazole 1,1-dioxide?
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 400.48 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 126892957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).