2-(4-benzylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole

C18H18FN3S — CID 90601941

IUPAC2-(4-benzylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole
SMILESFc1cccc2sc(N3CCN(Cc4ccccc4)CC3)nc12
InChIInChI=1S/C18H18FN3S/c19-15-7-4-8-16-17(15)20-18(23-16)22-11-9-21(10-12-22)13-14-5-2-1-3-6-14/h1-8H,9-13H2
InChIKeyZADLIZCMGIBTGI-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.76
Rot. Bonds3

About 2-(4-benzylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole

2-(4-benzylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole (PubChem CID 90601941) has the molecular formula C18H18FN3S and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole
PubChem CID90601941
Molecular FormulaC18H18FN3S
Molecular Weight327.43 g/mol
Exact Mass327.12
IUPAC Name2-(4-benzylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole
SMILESFc1cccc2sc(N3CCN(Cc4ccccc4)CC3)nc12
InChIInChI=1S/C18H18FN3S/c19-15-7-4-8-16-17(15)20-18(23-16)22-11-9-21(10-12-22)13-14-5-2-1-3-6-14/h1-8H,9-13H2
InChIKeyZADLIZCMGIBTGI-UHFFFAOYSA-N
XLogP3.76
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole (CID 90601941) is 2-(4-benzylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole is Fc1cccc2sc(N3CCN(Cc4ccccc4)CC3)nc12.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole?
The InChIKey is ZADLIZCMGIBTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3S/c19-15-7-4-8-16-17(15)20-18(23-16)22-11-9-21(10-12-22)13-14-5-2-1-3-6-14/h1-8H,9-13H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole?
2-(4-benzylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole has a molecular weight of 327.43 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole is sourced from PubChem (CID 90601941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).