3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide

C21H25N3O2S — CID 10199984

IUPAC3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)Nc2ccccc2N1C1CCN(C2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H25N3O2S/c25-27(26)22-20-7-3-4-8-21(20)24(27)18-11-13-23(14-12-18)19-10-9-16-5-1-2-6-17(16)15-19/h1-8,18-19,22H,9-15H2
InChIKeyDJOPZHXRTIWCKX-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.19
Rot. Bonds2

About 3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide

3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 10199984) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID10199984
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)Nc2ccccc2N1C1CCN(C2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H25N3O2S/c25-27(26)22-20-7-3-4-8-21(20)24(27)18-11-13-23(14-12-18)19-10-9-16-5-1-2-6-17(16)15-19/h1-8,18-19,22H,9-15H2
InChIKeyDJOPZHXRTIWCKX-UHFFFAOYSA-N
XLogP3.19
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 10199984) is 3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is O=S1(=O)Nc2ccccc2N1C1CCN(C2CCc3ccccc3C2)CC1.
What is the InChIKey of 3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is DJOPZHXRTIWCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c25-27(26)22-20-7-3-4-8-21(20)24(27)18-11-13-23(14-12-18)19-10-9-16-5-1-2-6-17(16)15-19/h1-8,18-19,22H,9-15H2.
What are the key properties of 3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 383.52 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 10199984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).