[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol

C21H25N3O2S — CID 25453247

IUPAC[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
SMILESOCC1(CCOc2ccccc2)CCN(Cc2ccc3nsnc3c2)CC1
InChIInChI=1S/C21H25N3O2S/c25-16-21(10-13-26-18-4-2-1-3-5-18)8-11-24(12-9-21)15-17-6-7-19-20(14-17)23-27-22-19/h1-7,14,25H,8-13,15-16H2
InChIKeyGOTPWKQVAQYYMW-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.73
Rot. Bonds7

About [1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol

[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol (PubChem CID 25453247) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is [1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
PubChem CID25453247
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
SMILESOCC1(CCOc2ccccc2)CCN(Cc2ccc3nsnc3c2)CC1
InChIInChI=1S/C21H25N3O2S/c25-16-21(10-13-26-18-4-2-1-3-5-18)8-11-24(12-9-21)15-17-6-7-19-20(14-17)23-27-22-19/h1-7,14,25H,8-13,15-16H2
InChIKeyGOTPWKQVAQYYMW-UHFFFAOYSA-N
XLogP3.73
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol 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 [1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol?
The IUPAC name of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol (CID 25453247) is [1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol?
The canonical SMILES for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol is OCC1(CCOc2ccccc2)CCN(Cc2ccc3nsnc3c2)CC1.
What is the InChIKey of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol?
The InChIKey is GOTPWKQVAQYYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c25-16-21(10-13-26-18-4-2-1-3-5-18)8-11-24(12-9-21)15-17-6-7-19-20(14-17)23-27-22-19/h1-7,14,25H,8-13,15-16H2.
What are the key properties of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol?
[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol has a molecular weight of 383.52 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 25453247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).