3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide

C21H31N3O2S — CID 10110916

IUPAC3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)Nc2ccccc2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIInChI=1S/C21H31N3O2S/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/h3-4,7-8,16-19,22H,1-2,5-6,9-15H2
InChIKeyPPDCAWVGWRJLLP-UHFFFAOYSA-N
MW389.57 g/mol
LogP3.99
Rot. Bonds2

About 3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide

3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 10110916) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is 3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID10110916
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)Nc2ccccc2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIInChI=1S/C21H31N3O2S/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/h3-4,7-8,16-19,22H,1-2,5-6,9-15H2
InChIKeyPPDCAWVGWRJLLP-UHFFFAOYSA-N
XLogP3.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide with MolForge

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Related Compounds

3-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide
CID 10134217
3-Phenyl-1-(2-piperidin-3-ylethyl)-2lambda6,1,3-benzothiadiazole 2,2-dioxide
CID 24937629
2-[3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-2,2-dioxo-2lambda6,1,3-benzothiadiazol-1-yl]-N-methylacetamide
CID 46879716
1-(1-Cyclooctyl-piperidin-4-yl)-1,3-dihydro-benzo[1,2,5]thiadiazole 2,2-dioxide
CID 9947155
1-[1-(4-Propyl-cyclohexyl)-piperidin-4-yl]-1,3-dihydro-benzo[1,2,5]thiadiazole 2,2-dioxide
CID 9969865
3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide
CID 10114637
3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide
CID 10199984
3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide
CID 22562132
3-[1-(5-methylhexan-2-yl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide
CID 22562135
1-(1-Naphthalen-2-ylmethyl-piperidin-4-yl)-1,3-dihydro-benzo[1,2,5]thiadiazole 2,2-dioxide
CID 10111186
1-(1-Biphenyl-4-ylmethyl-piperidin-4-yl)-1,3-dihydro-benzo[1,2,5]thiadiazole 2,2-dioxide
CID 10202241
1-[3-(4-phenyl-1,2,3,6-tetrahydro-1-pyridyl)propyl]-5,6-dihydro(1H,4H)-1,2,5-thiadiazolo[4,3,2-ij]quinoline 2,2-dioxide
CID 19888455

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide (CID 10110916) is 3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide is O=S1(=O)Nc2ccccc2N1C1CCN(C2CCC3CCCCC3C2)CC1.
What is the InChIKey of 3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is PPDCAWVGWRJLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/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/h3-4,7-8,16-19,22H,1-2,5-6,9-15H2.
What are the key properties of 3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide?
3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 389.57 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 10110916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).