ethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate

C19H25N3O5S — CID 51364557

IUPACethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate
SMILESCCOC(=O)C(CC)N1N=C(C(=O)N2CCCCC2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H25N3O5S/c1-3-14(19(24)27-4-2)22-15-10-6-7-11-16(15)28(25,26)17(20-22)18(23)21-12-8-5-9-13-21/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3
InChIKeyJOQYZZDLCJYEJP-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.95
Rot. Bonds5

About ethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate

ethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate (PubChem CID 51364557) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is ethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate
PubChem CID51364557
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Nameethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate
SMILESCCOC(=O)C(CC)N1N=C(C(=O)N2CCCCC2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H25N3O5S/c1-3-14(19(24)27-4-2)22-15-10-6-7-11-16(15)28(25,26)17(20-22)18(23)21-12-8-5-9-13-21/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3
InChIKeyJOQYZZDLCJYEJP-UHFFFAOYSA-N
XLogP1.95
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate with MolForge

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Related Compounds

ethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 95098090
ethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 95098102
ethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 95098106
(4,4-dioxo-1-propan-2-yl-4λ6,1,2-benzothiadiazin-3-yl)-morpholin-4-ylmethanone
CID 51364559
ethyl 2-[7-methyl-4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetate
CID 53151525
2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetonitrile
CID 53151436
(4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 53151462
[1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone
CID 53151438
azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone
CID 53151550
ethyl 2-(4-methyl-2,3-dihydroquinoxalin-1-yl)butanoate
CID 64663497
azepan-1-yl-[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]methanone
CID 53151558
[4-(4-butylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone
CID 46390725

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate?
The IUPAC name of ethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate (CID 51364557) is ethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate.
What is the SMILES notation for ethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate?
The canonical SMILES for ethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate is CCOC(=O)C(CC)N1N=C(C(=O)N2CCCCC2)S(=O)(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate?
The InChIKey is JOQYZZDLCJYEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-3-14(19(24)27-4-2)22-15-10-6-7-11-16(15)28(25,26)17(20-22)18(23)21-12-8-5-9-13-21/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3.
What are the key properties of ethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate?
ethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate has a molecular weight of 407.49 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate is sourced from PubChem (CID 51364557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).