4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole

C17H17FN4OS — CID 66796534

IUPAC4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESFc1cccc2sc(N3CCNCC3COc3cccnc3)nc12
InChIInChI=1S/C17H17FN4OS/c18-14-4-1-5-15-16(14)21-17(24-15)22-8-7-20-9-12(22)11-23-13-3-2-6-19-10-13/h1-6,10,12,20H,7-9,11H2
InChIKeyRQNIYTAOXNAXSR-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.69
Rot. Bonds4

About 4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole

4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 66796534) has the molecular formula C17H17FN4OS and a molecular weight of 344.41 g/mol. Its IUPAC name is 4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID66796534
Molecular FormulaC17H17FN4OS
Molecular Weight344.41 g/mol
Exact Mass344.11
IUPAC Name4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESFc1cccc2sc(N3CCNCC3COc3cccnc3)nc12
InChIInChI=1S/C17H17FN4OS/c18-14-4-1-5-15-16(14)21-17(24-15)22-8-7-20-9-12(22)11-23-13-3-2-6-19-10-13/h1-6,10,12,20H,7-9,11H2
InChIKeyRQNIYTAOXNAXSR-UHFFFAOYSA-N
XLogP2.69
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole (CID 66796534) is 4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole is Fc1cccc2sc(N3CCNCC3COc3cccnc3)nc12.
What is the InChIKey of 4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is RQNIYTAOXNAXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4OS/c18-14-4-1-5-15-16(14)21-17(24-15)22-8-7-20-9-12(22)11-23-13-3-2-6-19-10-13/h1-6,10,12,20H,7-9,11H2.
What are the key properties of 4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 344.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 66796534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).