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

C20H29Cl2FN4O2S — CID 68713321

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

1-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl]-N-methylpiperidin-2-amine;dihydrochloride (PubChem CID 68713321) has the molecular formula C20H29Cl2FN4O2S and a molecular weight of 479.45 g/mol. Its IUPAC name is 1-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl]-N-methylpiperidin-2-amine;dihydrochloride.

Molecular Properties

• Compound Name: 1-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl]-N-methylpiperidin-2-amine;dihydrochloride
• PubChem CID: 68713321
• Molecular Formula: C20H29Cl2FN4O2S
• Molecular Weight: 479.45 g/mol
• Exact Mass: 478.14
• IUPAC Name: 1-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl]-N-methylpiperidin-2-amine;dihydrochloride
• SMILES: CNC1CCCCN1CCN1c2ccccc2N(c2ccccc2F)S1(O)O.Cl.Cl
• InChI: InChI=1S/C20H27FN4O2S.2ClH/c1-22-20-12-6-7-13-23(20)14-15-24-18-10-4-5-11-19(18)25(28(24,26)27)17-9-3-2-8-16(17)21;;/h2-5,8-11,20,22,26-27H,6-7,12-15H2,1H3;2*1H
• InChIKey: GMLAIBDUOIKDIZ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 62.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.45
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl]-N-methylpiperidin-2-amine;dihydrochloride?

The IUPAC name of 1-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl]-N-methylpiperidin-2-amine;dihydrochloride (CID 68713321) is 1-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl]-N-methylpiperidin-2-amine;dihydrochloride.

What is the SMILES notation for 1-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl]-N-methylpiperidin-2-amine;dihydrochloride?

The canonical SMILES for 1-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl]-N-methylpiperidin-2-amine;dihydrochloride is CNC1CCCCN1CCN1c2ccccc2N(c2ccccc2F)S1(O)O.Cl.Cl.

What is the InChIKey of 1-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl]-N-methylpiperidin-2-amine;dihydrochloride?

The InChIKey is GMLAIBDUOIKDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S.2ClH/c1-22-20-12-6-7-13-23(20)14-15-24-18-10-4-5-11-19(18)25(28(24,26)27)17-9-3-2-8-16(17)21;;/h2-5,8-11,20,22,26-27H,6-7,12-15H2,1H3;2*1H.

What are the key properties of 1-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl]-N-methylpiperidin-2-amine;dihydrochloride?

1-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl]-N-methylpiperidin-2-amine;dihydrochloride has a molecular weight of 479.45 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl]-N-methylpiperidin-2-amine;dihydrochloride is sourced from PubChem (CID 68713321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).