5-fluoro-2-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3-benzothiazole

C16H15FN4S — CID 166186321

IUPAC5-fluoro-2-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3-benzothiazole
SMILESFc1ccc2sc(C3CCN(c4ncccn4)CC3)nc2c1
InChIInChI=1S/C16H15FN4S/c17-12-2-3-14-13(10-12)20-15(22-14)11-4-8-21(9-5-11)16-18-6-1-7-19-16/h1-3,6-7,10-11H,4-5,8-9H2
InChIKeyFHCKMPONKXCMSJ-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.61
Rot. Bonds2

About 5-fluoro-2-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3-benzothiazole

5-fluoro-2-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3-benzothiazole (PubChem CID 166186321) has the molecular formula C16H15FN4S and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-fluoro-2-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-fluoro-2-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3-benzothiazole
PubChem CID166186321
Molecular FormulaC16H15FN4S
Molecular Weight314.39 g/mol
Exact Mass314.10
IUPAC Name5-fluoro-2-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3-benzothiazole
SMILESFc1ccc2sc(C3CCN(c4ncccn4)CC3)nc2c1
InChIInChI=1S/C16H15FN4S/c17-12-2-3-14-13(10-12)20-15(22-14)11-4-8-21(9-5-11)16-18-6-1-7-19-16/h1-3,6-7,10-11H,4-5,8-9H2
InChIKeyFHCKMPONKXCMSJ-UHFFFAOYSA-N
XLogP3.61
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3-benzothiazole?
The IUPAC name of 5-fluoro-2-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3-benzothiazole (CID 166186321) is 5-fluoro-2-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 5-fluoro-2-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 5-fluoro-2-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3-benzothiazole is Fc1ccc2sc(C3CCN(c4ncccn4)CC3)nc2c1.
What is the InChIKey of 5-fluoro-2-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3-benzothiazole?
The InChIKey is FHCKMPONKXCMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4S/c17-12-2-3-14-13(10-12)20-15(22-14)11-4-8-21(9-5-11)16-18-6-1-7-19-16/h1-3,6-7,10-11H,4-5,8-9H2.
What are the key properties of 5-fluoro-2-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3-benzothiazole?
5-fluoro-2-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3-benzothiazole has a molecular weight of 314.39 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 166186321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).