1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-2-amine;dihydrochloride

C20H30Cl2N4O2S — CID 68714929

IUPAC1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-2-amine;dihydrochloride
SMILESCNC1CCCCN1CCN1c2ccccc2N(c2ccccc2)S1(O)O.Cl.Cl
InChIInChI=1S/C20H28N4O2S.2ClH/c1-21-20-13-7-8-14-22(20)15-16-23-18-11-5-6-12-19(18)24(27(23,25)26)17-9-3-2-4-10-17;;/h2-6,9-12,20-21,25-26H,7-8,13-16H2,1H3;2*1H
InChIKeyMBPGFGDEGHVJSW-UHFFFAOYSA-N
MW461.46 g/mol
LogP5.10
Rot. Bonds5

About 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-2-amine;dihydrochloride

1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-2-amine;dihydrochloride (PubChem CID 68714929) has the molecular formula C20H30Cl2N4O2S and a molecular weight of 461.46 g/mol. Its IUPAC name is 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-2-amine;dihydrochloride.

Molecular Properties

Compound Name1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-2-amine;dihydrochloride
PubChem CID68714929
Molecular FormulaC20H30Cl2N4O2S
Molecular Weight461.46 g/mol
Exact Mass460.15
IUPAC Name1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-2-amine;dihydrochloride
SMILESCNC1CCCCN1CCN1c2ccccc2N(c2ccccc2)S1(O)O.Cl.Cl
InChIInChI=1S/C20H28N4O2S.2ClH/c1-21-20-13-7-8-14-22(20)15-16-23-18-11-5-6-12-19(18)24(27(23,25)26)17-9-3-2-4-10-17;;/h2-6,9-12,20-21,25-26H,7-8,13-16H2,1H3;2*1H
InChIKeyMBPGFGDEGHVJSW-UHFFFAOYSA-N
XLogP5.10
TPSA62.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.46
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-2-amine;dihydrochloride 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-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-2-amine;dihydrochloride?
The IUPAC name of 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-2-amine;dihydrochloride (CID 68714929) is 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-2-amine;dihydrochloride.
What is the SMILES notation for 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-2-amine;dihydrochloride?
The canonical SMILES for 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-2-amine;dihydrochloride is CNC1CCCCN1CCN1c2ccccc2N(c2ccccc2)S1(O)O.Cl.Cl.
What is the InChIKey of 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-2-amine;dihydrochloride?
The InChIKey is MBPGFGDEGHVJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.2ClH/c1-21-20-13-7-8-14-22(20)15-16-23-18-11-5-6-12-19(18)24(27(23,25)26)17-9-3-2-4-10-17;;/h2-6,9-12,20-21,25-26H,7-8,13-16H2,1H3;2*1H.
What are the key properties of 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-2-amine;dihydrochloride?
1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-2-amine;dihydrochloride has a molecular weight of 461.46 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-2-amine;dihydrochloride is sourced from PubChem (CID 68714929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).