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

C20H22N2OS — CID 11427736

IUPAC2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole
SMILESc1ccc2sc(Oc3ccc(CCN4CCCCC4)cc3)nc2c1
InChIInChI=1S/C20H22N2OS/c1-4-13-22(14-5-1)15-12-16-8-10-17(11-9-16)23-20-21-18-6-2-3-7-19(18)24-20/h2-3,6-11H,1,4-5,12-15H2
InChIKeyDHHMVJVCMLXZBO-UHFFFAOYSA-N
MW338.48 g/mol
LogP5.12
Rot. Bonds5

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

2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole (PubChem CID 11427736) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole
PubChem CID11427736
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole
SMILESc1ccc2sc(Oc3ccc(CCN4CCCCC4)cc3)nc2c1
InChIInChI=1S/C20H22N2OS/c1-4-13-22(14-5-1)15-12-16-8-10-17(11-9-16)23-20-21-18-6-2-3-7-19(18)24-20/h2-3,6-11H,1,4-5,12-15H2
InChIKeyDHHMVJVCMLXZBO-UHFFFAOYSA-N
XLogP5.12
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole?
The IUPAC name of 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole (CID 11427736) is 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole is c1ccc2sc(Oc3ccc(CCN4CCCCC4)cc3)nc2c1.
What is the InChIKey of 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole?
The InChIKey is DHHMVJVCMLXZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-4-13-22(14-5-1)15-12-16-8-10-17(11-9-16)23-20-21-18-6-2-3-7-19(18)24-20/h2-3,6-11H,1,4-5,12-15H2.
What are the key properties of 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole?
2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole has a molecular weight of 338.48 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole is sourced from PubChem (CID 11427736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).