3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole

C22H22FN3OS — CID 13324097

IUPAC3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(CCCN3CCC(c4nsc5ccccc45)CC3)noc2c1
InChIInChI=1S/C22H22FN3OS/c23-16-7-8-17-19(24-27-20(17)14-16)5-3-11-26-12-9-15(10-13-26)22-18-4-1-2-6-21(18)28-25-22/h1-2,4,6-8,14-15H,3,5,9-13H2
InChIKeyPBAOPKUFOKGLIS-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.39
Rot. Bonds5

About 3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole

3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole (PubChem CID 13324097) has the molecular formula C22H22FN3OS and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
PubChem CID13324097
Molecular FormulaC22H22FN3OS
Molecular Weight395.50 g/mol
Exact Mass395.15
IUPAC Name3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(CCCN3CCC(c4nsc5ccccc45)CC3)noc2c1
InChIInChI=1S/C22H22FN3OS/c23-16-7-8-17-19(24-27-20(17)14-16)5-3-11-26-12-9-15(10-13-26)22-18-4-1-2-6-21(18)28-25-22/h1-2,4,6-8,14-15H,3,5,9-13H2
InChIKeyPBAOPKUFOKGLIS-UHFFFAOYSA-N
XLogP5.39
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole (CID 13324097) is 3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole is Fc1ccc2c(CCCN3CCC(c4nsc5ccccc45)CC3)noc2c1.
What is the InChIKey of 3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole?
The InChIKey is PBAOPKUFOKGLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS/c23-16-7-8-17-19(24-27-20(17)14-16)5-3-11-26-12-9-15(10-13-26)22-18-4-1-2-6-21(18)28-25-22/h1-2,4,6-8,14-15H,3,5,9-13H2.
What are the key properties of 3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole?
3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole has a molecular weight of 395.50 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 13324097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).