ethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate

C19H25N3O5S — CID 53151539

IUPACethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate
SMILESCCOC(=O)CN1N=C(C(=O)N2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc21
InChIInChI=1S/C19H25N3O5S/c1-4-27-17(23)12-22-15-11-14(3)5-6-16(15)28(25,26)18(20-22)19(24)21-9-7-13(2)8-10-21/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyGQFRUIAXURNPDV-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.72
Rot. Bonds4

About ethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate

ethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate (PubChem CID 53151539) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is ethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate
PubChem CID53151539
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Nameethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate
SMILESCCOC(=O)CN1N=C(C(=O)N2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc21
InChIInChI=1S/C19H25N3O5S/c1-4-27-17(23)12-22-15-11-14(3)5-6-16(15)28(25,26)18(20-22)19(24)21-9-7-13(2)8-10-21/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyGQFRUIAXURNPDV-UHFFFAOYSA-N
XLogP1.72
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate?
The IUPAC name of ethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate (CID 53151539) is ethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate is CCOC(=O)CN1N=C(C(=O)N2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc21.
What is the InChIKey of ethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate?
The InChIKey is GQFRUIAXURNPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-4-27-17(23)12-22-15-11-14(3)5-6-16(15)28(25,26)18(20-22)19(24)21-9-7-13(2)8-10-21/h5-6,11,13H,4,7-10,12H2,1-3H3.
What are the key properties of ethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate?
ethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate has a molecular weight of 407.49 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate is sourced from PubChem (CID 53151539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).