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

C17H16FN3OS — CID 171705365

IUPAC6-fluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole
SMILESFc1ccc2nc(N3CCC(COc4ccncc4)C3)sc2c1
InChIInChI=1S/C17H16FN3OS/c18-13-1-2-15-16(9-13)23-17(20-15)21-8-5-12(10-21)11-22-14-3-6-19-7-4-14/h1-4,6-7,9,12H,5,8,10-11H2
InChIKeyUSTYRLVHIRYDIG-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.74
Rot. Bonds4

About 6-fluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole

6-fluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole (PubChem CID 171705365) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 6-fluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-fluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole
PubChem CID171705365
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name6-fluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole
SMILESFc1ccc2nc(N3CCC(COc4ccncc4)C3)sc2c1
InChIInChI=1S/C17H16FN3OS/c18-13-1-2-15-16(9-13)23-17(20-15)21-8-5-12(10-21)11-22-14-3-6-19-7-4-14/h1-4,6-7,9,12H,5,8,10-11H2
InChIKeyUSTYRLVHIRYDIG-UHFFFAOYSA-N
XLogP3.74
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-fluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole (CID 171705365) is 6-fluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-fluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-fluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole is Fc1ccc2nc(N3CCC(COc4ccncc4)C3)sc2c1.
What is the InChIKey of 6-fluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole?
The InChIKey is USTYRLVHIRYDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c18-13-1-2-15-16(9-13)23-17(20-15)21-8-5-12(10-21)11-22-14-3-6-19-7-4-14/h1-4,6-7,9,12H,5,8,10-11H2.
What are the key properties of 6-fluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole?
6-fluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole has a molecular weight of 329.40 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 171705365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).