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

C21H24N2O2S — CID 24901594

IUPAC2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1,3-benzothiazole
SMILESc1ccc2sc(Oc3ccc(OCCCN4CCCCC4)cc3)nc2c1
InChIInChI=1S/C21H24N2O2S/c1-4-13-23(14-5-1)15-6-16-24-17-9-11-18(12-10-17)25-21-22-19-7-2-3-8-20(19)26-21/h2-3,7-12H,1,4-6,13-16H2
InChIKeyPWXUWRGUUIWKNG-UHFFFAOYSA-N
MW368.50 g/mol
LogP5.34
Rot. Bonds7

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

2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1,3-benzothiazole (PubChem CID 24901594) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1,3-benzothiazole
PubChem CID24901594
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1,3-benzothiazole
SMILESc1ccc2sc(Oc3ccc(OCCCN4CCCCC4)cc3)nc2c1
InChIInChI=1S/C21H24N2O2S/c1-4-13-23(14-5-1)15-6-16-24-17-9-11-18(12-10-17)25-21-22-19-7-2-3-8-20(19)26-21/h2-3,7-12H,1,4-6,13-16H2
InChIKeyPWXUWRGUUIWKNG-UHFFFAOYSA-N
XLogP5.34
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(3-piperidin-1-ylpropoxy)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-(3-piperidin-1-ylpropoxy)phenoxy]-1,3-benzothiazole?
The IUPAC name of 2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1,3-benzothiazole (CID 24901594) is 2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1,3-benzothiazole is c1ccc2sc(Oc3ccc(OCCCN4CCCCC4)cc3)nc2c1.
What is the InChIKey of 2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1,3-benzothiazole?
The InChIKey is PWXUWRGUUIWKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-4-13-23(14-5-1)15-6-16-24-17-9-11-18(12-10-17)25-21-22-19-7-2-3-8-20(19)26-21/h2-3,7-12H,1,4-6,13-16H2.
What are the key properties of 2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1,3-benzothiazole?
2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1,3-benzothiazole has a molecular weight of 368.50 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-piperidin-1-ylpropoxy)phenoxy]-1,3-benzothiazole is sourced from PubChem (CID 24901594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).