1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-4-amine;dihydrochloride

C20H30Cl2N4O2S — CID 68715126

IUPAC1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-4-amine;dihydrochloride
SMILESCNC1CCN(CCN2c3ccccc3N(c3ccccc3)S2(O)O)CC1.Cl.Cl
InChIInChI=1S/C20H28N4O2S.2ClH/c1-21-17-11-13-22(14-12-17)15-16-23-19-9-5-6-10-20(19)24(27(23,25)26)18-7-3-2-4-8-18;;/h2-10,17,21,25-26H,11-16H2,1H3;2*1H
InChIKeyKTELJISAHIBCFE-UHFFFAOYSA-N
MW461.46 g/mol
LogP4.75
Rot. Bonds5

About 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-4-amine;dihydrochloride

1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-4-amine;dihydrochloride (PubChem CID 68715126) 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-4-amine;dihydrochloride.

Molecular Properties

Compound Name1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-4-amine;dihydrochloride
PubChem CID68715126
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-4-amine;dihydrochloride
SMILESCNC1CCN(CCN2c3ccccc3N(c3ccccc3)S2(O)O)CC1.Cl.Cl
InChIInChI=1S/C20H28N4O2S.2ClH/c1-21-17-11-13-22(14-12-17)15-16-23-19-9-5-6-10-20(19)24(27(23,25)26)18-7-3-2-4-8-18;;/h2-10,17,21,25-26H,11-16H2,1H3;2*1H
InChIKeyKTELJISAHIBCFE-UHFFFAOYSA-N
XLogP4.75
TPSA62.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-4-amine;dihydrochloride?
The IUPAC name of 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-4-amine;dihydrochloride (CID 68715126) is 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-4-amine;dihydrochloride.
What is the SMILES notation for 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-4-amine;dihydrochloride?
The canonical SMILES for 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-4-amine;dihydrochloride is CNC1CCN(CCN2c3ccccc3N(c3ccccc3)S2(O)O)CC1.Cl.Cl.
What is the InChIKey of 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-4-amine;dihydrochloride?
The InChIKey is KTELJISAHIBCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.2ClH/c1-21-17-11-13-22(14-12-17)15-16-23-19-9-5-6-10-20(19)24(27(23,25)26)18-7-3-2-4-8-18;;/h2-10,17,21,25-26H,11-16H2,1H3;2*1H.
What are the key properties of 1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-4-amine;dihydrochloride?
1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-4-amine;dihydrochloride has a molecular weight of 461.46 g/mol, XLogP of 4.75, 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-4-amine;dihydrochloride is sourced from PubChem (CID 68715126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).