3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide

C22H23N3O2S — CID 10111186

IUPAC3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)Nc2ccccc2N1C1CCN(Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C22H23N3O2S/c26-28(27)23-21-7-3-4-8-22(21)25(28)20-11-13-24(14-12-20)16-17-9-10-18-5-1-2-6-19(18)15-17/h1-10,15,20,23H,11-14,16H2
InChIKeyPRPZYVLHRCKMTI-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.98
Rot. Bonds3

About 3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide

3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 10111186) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID10111186
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)Nc2ccccc2N1C1CCN(Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C22H23N3O2S/c26-28(27)23-21-7-3-4-8-22(21)25(28)20-11-13-24(14-12-20)16-17-9-10-18-5-1-2-6-19(18)15-17/h1-10,15,20,23H,11-14,16H2
InChIKeyPRPZYVLHRCKMTI-UHFFFAOYSA-N
XLogP3.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide (CID 10111186) is 3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide is O=S1(=O)Nc2ccccc2N1C1CCN(Cc2ccc3ccccc3c2)CC1.
What is the InChIKey of 3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is PRPZYVLHRCKMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c26-28(27)23-21-7-3-4-8-22(21)25(28)20-11-13-24(14-12-20)16-17-9-10-18-5-1-2-6-19(18)15-17/h1-10,15,20,23H,11-14,16H2.
What are the key properties of 3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide?
3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 393.51 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 10111186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).