2-(4-ethoxyphenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C23H27N3O5S — CID 22589066

IUPAC2-(4-ethoxyphenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCOc1ccc(N2C(=O)N(CC(=O)N3CCCCC3C)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H27N3O5S/c1-3-31-19-13-11-18(12-14-19)26-23(28)25(16-22(27)24-15-7-6-8-17(24)2)20-9-4-5-10-21(20)32(26,29)30/h4-5,9-14,17H,3,6-8,15-16H2,1-2H3
InChIKeyBOWZOFRYJSLLMC-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.62
Rot. Bonds5

About 2-(4-ethoxyphenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

2-(4-ethoxyphenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 22589066) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID22589066
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name2-(4-ethoxyphenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCOc1ccc(N2C(=O)N(CC(=O)N3CCCCC3C)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H27N3O5S/c1-3-31-19-13-11-18(12-14-19)26-23(28)25(16-22(27)24-15-7-6-8-17(24)2)20-9-4-5-10-21(20)32(26,29)30/h4-5,9-14,17H,3,6-8,15-16H2,1-2H3
InChIKeyBOWZOFRYJSLLMC-UHFFFAOYSA-N
XLogP3.62
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(4-ethoxyphenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 22589066) is 2-(4-ethoxyphenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CCOc1ccc(N2C(=O)N(CC(=O)N3CCCCC3C)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is BOWZOFRYJSLLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-3-31-19-13-11-18(12-14-19)26-23(28)25(16-22(27)24-15-7-6-8-17(24)2)20-9-4-5-10-21(20)32(26,29)30/h4-5,9-14,17H,3,6-8,15-16H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(4-ethoxyphenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 457.55 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 22589066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).