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

C17H25N3O3S — CID 110244870

IUPAC3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)NC(C2CCN(CC3CCOC3)CC2)Nc2ccccc21
InChIInChI=1S/C17H25N3O3S/c21-24(22)16-4-2-1-3-15(16)18-17(19-24)14-5-8-20(9-6-14)11-13-7-10-23-12-13/h1-4,13-14,17-19H,5-12H2
InChIKeyOYURIZCCSYMCOG-UHFFFAOYSA-N
MW351.47 g/mol
LogP1.47
Rot. Bonds3

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

3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 110244870) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID110244870
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)NC(C2CCN(CC3CCOC3)CC2)Nc2ccccc21
InChIInChI=1S/C17H25N3O3S/c21-24(22)16-4-2-1-3-15(16)18-17(19-24)14-5-8-20(9-6-14)11-13-7-10-23-12-13/h1-4,13-14,17-19H,5-12H2
InChIKeyOYURIZCCSYMCOG-UHFFFAOYSA-N
XLogP1.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 110244870) is 3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)NC(C2CCN(CC3CCOC3)CC2)Nc2ccccc21.
What is the InChIKey of 3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is OYURIZCCSYMCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c21-24(22)16-4-2-1-3-15(16)18-17(19-24)14-5-8-20(9-6-14)11-13-7-10-23-12-13/h1-4,13-14,17-19H,5-12H2.
What are the key properties of 3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 351.47 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 110244870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).