2-[4-(piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole

C19H20N2OS — CID 11472798

IUPAC2-[4-(piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
SMILESc1ccc2sc(Oc3ccc(CN4CCCCC4)cc3)nc2c1
InChIInChI=1S/C19H20N2OS/c1-4-12-21(13-5-1)14-15-8-10-16(11-9-15)22-19-20-17-6-2-3-7-18(17)23-19/h2-3,6-11H,1,4-5,12-14H2
InChIKeyJNKRNJIZLGLIJG-UHFFFAOYSA-N
MW324.45 g/mol
LogP5.07
Rot. Bonds4

About 2-[4-(piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole

2-[4-(piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole (PubChem CID 11472798) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-[4-(piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
PubChem CID11472798
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name2-[4-(piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
SMILESc1ccc2sc(Oc3ccc(CN4CCCCC4)cc3)nc2c1
InChIInChI=1S/C19H20N2OS/c1-4-12-21(13-5-1)14-15-8-10-16(11-9-15)22-19-20-17-6-2-3-7-18(17)23-19/h2-3,6-11H,1,4-5,12-14H2
InChIKeyJNKRNJIZLGLIJG-UHFFFAOYSA-N
XLogP5.07
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole?
The IUPAC name of 2-[4-(piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole (CID 11472798) is 2-[4-(piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole is c1ccc2sc(Oc3ccc(CN4CCCCC4)cc3)nc2c1.
What is the InChIKey of 2-[4-(piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole?
The InChIKey is JNKRNJIZLGLIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-4-12-21(13-5-1)14-15-8-10-16(11-9-15)22-19-20-17-6-2-3-7-18(17)23-19/h2-3,6-11H,1,4-5,12-14H2.
What are the key properties of 2-[4-(piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole?
2-[4-(piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole has a molecular weight of 324.45 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole is sourced from PubChem (CID 11472798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).