4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3-benzothiazol-5-ol

C19H19FN2OS — CID 162674642

IUPAC4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3-benzothiazol-5-ol
SMILESOc1ccc2scnc2c1C(c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C19H19FN2OS/c20-14-6-4-13(5-7-14)19(22-10-2-1-3-11-22)17-15(23)8-9-16-18(17)21-12-24-16/h4-9,12,19,23H,1-3,10-11H2
InChIKeyYNJFTLBKDAEMQY-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.72
Rot. Bonds3

About 4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3-benzothiazol-5-ol

4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3-benzothiazol-5-ol (PubChem CID 162674642) has the molecular formula C19H19FN2OS and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3-benzothiazol-5-ol.

Molecular Properties

Compound Name4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3-benzothiazol-5-ol
PubChem CID162674642
Molecular FormulaC19H19FN2OS
Molecular Weight342.44 g/mol
Exact Mass342.12
IUPAC Name4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3-benzothiazol-5-ol
SMILESOc1ccc2scnc2c1C(c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C19H19FN2OS/c20-14-6-4-13(5-7-14)19(22-10-2-1-3-11-22)17-15(23)8-9-16-18(17)21-12-24-16/h4-9,12,19,23H,1-3,10-11H2
InChIKeyYNJFTLBKDAEMQY-UHFFFAOYSA-N
XLogP4.72
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3-benzothiazol-5-ol?
The IUPAC name of 4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3-benzothiazol-5-ol (CID 162674642) is 4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3-benzothiazol-5-ol.
What is the SMILES notation for 4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3-benzothiazol-5-ol?
The canonical SMILES for 4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3-benzothiazol-5-ol is Oc1ccc2scnc2c1C(c1ccc(F)cc1)N1CCCCC1.
What is the InChIKey of 4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3-benzothiazol-5-ol?
The InChIKey is YNJFTLBKDAEMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2OS/c20-14-6-4-13(5-7-14)19(22-10-2-1-3-11-22)17-15(23)8-9-16-18(17)21-12-24-16/h4-9,12,19,23H,1-3,10-11H2.
What are the key properties of 4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3-benzothiazol-5-ol?
4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3-benzothiazol-5-ol has a molecular weight of 342.44 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1,3-benzothiazol-5-ol is sourced from PubChem (CID 162674642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).