4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(piperidin-1-ylmethyl)phenol

C20H22N2O2S — CID 155806757

IUPAC4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(piperidin-1-ylmethyl)phenol
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2CCCCC2)c1O
InChIInChI=1S/C20H22N2O2S/c1-24-17-12-14(20-21-16-7-3-4-8-18(16)25-20)11-15(19(17)23)13-22-9-5-2-6-10-22/h3-4,7-8,11-12,23H,2,5-6,9-10,13H2,1H3
InChIKeyTUUPQZSWJYNRJF-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.66
Rot. Bonds4

About 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(piperidin-1-ylmethyl)phenol

4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(piperidin-1-ylmethyl)phenol (PubChem CID 155806757) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(piperidin-1-ylmethyl)phenol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(piperidin-1-ylmethyl)phenol
PubChem CID155806757
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(piperidin-1-ylmethyl)phenol
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2CCCCC2)c1O
InChIInChI=1S/C20H22N2O2S/c1-24-17-12-14(20-21-16-7-3-4-8-18(16)25-20)11-15(19(17)23)13-22-9-5-2-6-10-22/h3-4,7-8,11-12,23H,2,5-6,9-10,13H2,1H3
InChIKeyTUUPQZSWJYNRJF-UHFFFAOYSA-N
XLogP4.66
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(piperidin-1-ylmethyl)phenol 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 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(piperidin-1-ylmethyl)phenol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(piperidin-1-ylmethyl)phenol (CID 155806757) is 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(piperidin-1-ylmethyl)phenol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(piperidin-1-ylmethyl)phenol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(piperidin-1-ylmethyl)phenol is COc1cc(-c2nc3ccccc3s2)cc(CN2CCCCC2)c1O.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(piperidin-1-ylmethyl)phenol?
The InChIKey is TUUPQZSWJYNRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-24-17-12-14(20-21-16-7-3-4-8-18(16)25-20)11-15(19(17)23)13-22-9-5-2-6-10-22/h3-4,7-8,11-12,23H,2,5-6,9-10,13H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(piperidin-1-ylmethyl)phenol?
4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(piperidin-1-ylmethyl)phenol has a molecular weight of 354.48 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(piperidin-1-ylmethyl)phenol is sourced from PubChem (CID 155806757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).