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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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).