2-[3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide

C24H36N4O3S — CID 46879716

IUPAC2-[3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1c2ccccc2N(C2CCN(C3CCC4CCCCC4C3)CC2)S1(=O)=O
InChIInChI=1S/C24H36N4O3S/c1-25-24(29)17-27-22-8-4-5-9-23(22)28(32(27,30)31)20-12-14-26(15-13-20)21-11-10-18-6-2-3-7-19(18)16-21/h4-5,8-9,18-21H,2-3,6-7,10-17H2,1H3,(H,25,29)
InChIKeyVZLSLBVSXDAJEI-UHFFFAOYSA-N
MW460.64 g/mol
LogP3.13
Rot. Bonds4

About 2-[3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide

2-[3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide (PubChem CID 46879716) has the molecular formula C24H36N4O3S and a molecular weight of 460.64 g/mol. Its IUPAC name is 2-[3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide
PubChem CID46879716
Molecular FormulaC24H36N4O3S
Molecular Weight460.64 g/mol
Exact Mass460.25
IUPAC Name2-[3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1c2ccccc2N(C2CCN(C3CCC4CCCCC4C3)CC2)S1(=O)=O
InChIInChI=1S/C24H36N4O3S/c1-25-24(29)17-27-22-8-4-5-9-23(22)28(32(27,30)31)20-12-14-26(15-13-20)21-11-10-18-6-2-3-7-19(18)16-21/h4-5,8-9,18-21H,2-3,6-7,10-17H2,1H3,(H,25,29)
InChIKeyVZLSLBVSXDAJEI-UHFFFAOYSA-N
XLogP3.13
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide (CID 46879716) is 2-[3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide is CNC(=O)CN1c2ccccc2N(C2CCN(C3CCC4CCCCC4C3)CC2)S1(=O)=O.
What is the InChIKey of 2-[3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide?
The InChIKey is VZLSLBVSXDAJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3S/c1-25-24(29)17-27-22-8-4-5-9-23(22)28(32(27,30)31)20-12-14-26(15-13-20)21-11-10-18-6-2-3-7-19(18)16-21/h4-5,8-9,18-21H,2-3,6-7,10-17H2,1H3,(H,25,29).
What are the key properties of 2-[3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide?
2-[3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide has a molecular weight of 460.64 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)piperidin-4-yl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 46879716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).