3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C18H22N4O2S — CID 110220192

IUPAC3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)NC(C2CCN(Cc3ccccn3)CC2)Nc2ccccc21
InChIInChI=1S/C18H22N4O2S/c23-25(24)17-7-2-1-6-16(17)20-18(21-25)14-8-11-22(12-9-14)13-15-5-3-4-10-19-15/h1-7,10,14,18,20-21H,8-9,11-13H2
InChIKeyJBJFBFITIMEEAU-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.02
Rot. Bonds3

About 3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 110220192) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID110220192
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)NC(C2CCN(Cc3ccccn3)CC2)Nc2ccccc21
InChIInChI=1S/C18H22N4O2S/c23-25(24)17-7-2-1-6-16(17)20-18(21-25)14-8-11-22(12-9-14)13-15-5-3-4-10-19-15/h1-7,10,14,18,20-21H,8-9,11-13H2
InChIKeyJBJFBFITIMEEAU-UHFFFAOYSA-N
XLogP2.02
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 110220192) is 3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)NC(C2CCN(Cc3ccccn3)CC2)Nc2ccccc21.
What is the InChIKey of 3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is JBJFBFITIMEEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-25(24)17-7-2-1-6-16(17)20-18(21-25)14-8-11-22(12-9-14)13-15-5-3-4-10-19-15/h1-7,10,14,18,20-21H,8-9,11-13H2.
What are the key properties of 3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 358.47 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 110220192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).