1-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide

C20H25N3O2S — CID 138033728

IUPAC1-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCN1c2ccccc2N(Cc2ccc(CN3CCCCC3)cc2)S1(=O)=O
InChIInChI=1S/C20H25N3O2S/c1-21-19-7-3-4-8-20(19)23(26(21,24)25)16-18-11-9-17(10-12-18)15-22-13-5-2-6-14-22/h3-4,7-12H,2,5-6,13-16H2,1H3
InChIKeyXLTCSLDCINYLNE-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.37
Rot. Bonds4

About 1-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide

1-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 138033728) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name1-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID138033728
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCN1c2ccccc2N(Cc2ccc(CN3CCCCC3)cc2)S1(=O)=O
InChIInChI=1S/C20H25N3O2S/c1-21-19-7-3-4-8-20(19)23(26(21,24)25)16-18-11-9-17(10-12-18)15-22-13-5-2-6-14-22/h3-4,7-12H,2,5-6,13-16H2,1H3
InChIKeyXLTCSLDCINYLNE-UHFFFAOYSA-N
XLogP3.37
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 1-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 138033728) is 1-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 1-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 1-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide is CN1c2ccccc2N(Cc2ccc(CN3CCCCC3)cc2)S1(=O)=O.
What is the InChIKey of 1-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is XLTCSLDCINYLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-21-19-7-3-4-8-20(19)23(26(21,24)25)16-18-11-9-17(10-12-18)15-22-13-5-2-6-14-22/h3-4,7-12H,2,5-6,13-16H2,1H3.
What are the key properties of 1-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
1-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 371.51 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 138033728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).