2-[3-(1-cyclodecylpiperidin-4-yl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide

C24H38N4O3S — CID 46879581

IUPAC2-[3-(1-cyclodecylpiperidin-4-yl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1c2ccccc2N(C2CCN(C3CCCCCCCCC3)CC2)S1(=O)=O
InChIInChI=1S/C24H38N4O3S/c1-25-24(29)19-27-22-13-9-10-14-23(22)28(32(27,30)31)21-15-17-26(18-16-21)20-11-7-5-3-2-4-6-8-12-20/h9-10,13-14,20-21H,2-8,11-12,15-19H2,1H3,(H,25,29)
InChIKeyDWNXBBYXVSGXIV-UHFFFAOYSA-N
MW462.66 g/mol
LogP3.66
Rot. Bonds4

About 2-[3-(1-cyclodecylpiperidin-4-yl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide

2-[3-(1-cyclodecylpiperidin-4-yl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide (PubChem CID 46879581) has the molecular formula C24H38N4O3S and a molecular weight of 462.66 g/mol. Its IUPAC name is 2-[3-(1-cyclodecylpiperidin-4-yl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(1-cyclodecylpiperidin-4-yl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide
PubChem CID46879581
Molecular FormulaC24H38N4O3S
Molecular Weight462.66 g/mol
Exact Mass462.27
IUPAC Name2-[3-(1-cyclodecylpiperidin-4-yl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1c2ccccc2N(C2CCN(C3CCCCCCCCC3)CC2)S1(=O)=O
InChIInChI=1S/C24H38N4O3S/c1-25-24(29)19-27-22-13-9-10-14-23(22)28(32(27,30)31)21-15-17-26(18-16-21)20-11-7-5-3-2-4-6-8-12-20/h9-10,13-14,20-21H,2-8,11-12,15-19H2,1H3,(H,25,29)
InChIKeyDWNXBBYXVSGXIV-UHFFFAOYSA-N
XLogP3.66
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-cyclodecylpiperidin-4-yl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[3-(1-cyclodecylpiperidin-4-yl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide (CID 46879581) is 2-[3-(1-cyclodecylpiperidin-4-yl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-(1-cyclodecylpiperidin-4-yl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-(1-cyclodecylpiperidin-4-yl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide is CNC(=O)CN1c2ccccc2N(C2CCN(C3CCCCCCCCC3)CC2)S1(=O)=O.
What is the InChIKey of 2-[3-(1-cyclodecylpiperidin-4-yl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide?
The InChIKey is DWNXBBYXVSGXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3S/c1-25-24(29)19-27-22-13-9-10-14-23(22)28(32(27,30)31)21-15-17-26(18-16-21)20-11-7-5-3-2-4-6-8-12-20/h9-10,13-14,20-21H,2-8,11-12,15-19H2,1H3,(H,25,29).
What are the key properties of 2-[3-(1-cyclodecylpiperidin-4-yl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide?
2-[3-(1-cyclodecylpiperidin-4-yl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide has a molecular weight of 462.66 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-cyclodecylpiperidin-4-yl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 46879581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).