(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate

C20H24ClN3O5S — CID 42975358

IUPAC(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
SMILESO=C(OCC(=O)N1CCCCC1)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O
InChIInChI=1S/C20H24ClN3O5S/c21-15-12-16-17(30(27,28)22-18-7-3-1-6-10-24(16)18)11-14(15)20(26)29-13-19(25)23-8-4-2-5-9-23/h11-12H,1-10,13H2
InChIKeyPALGELUNZKBXHE-UHFFFAOYSA-N
MW453.95 g/mol
LogP2.99
Rot. Bonds3

About (2-oxo-2-piperidin-1-ylethyl) 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate

(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate (PubChem CID 42975358) has the molecular formula C20H24ClN3O5S and a molecular weight of 453.95 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
PubChem CID42975358
Molecular FormulaC20H24ClN3O5S
Molecular Weight453.95 g/mol
Exact Mass453.11
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
SMILESO=C(OCC(=O)N1CCCCC1)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O
InChIInChI=1S/C20H24ClN3O5S/c21-15-12-16-17(30(27,28)22-18-7-3-1-6-10-24(16)18)11-14(15)20(26)29-13-19(25)23-8-4-2-5-9-23/h11-12H,1-10,13H2
InChIKeyPALGELUNZKBXHE-UHFFFAOYSA-N
XLogP2.99
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-oxo-2-piperidin-1-ylethyl) 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate with MolForge

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Related Compounds

(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
CID 24524116
N-(3-amino-3-oxopropyl)-2-chloro-5,5-dioxo-N-phenyl-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25333637
2-chloro-N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24981888
2-chloro-N-[(1S,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25333206
[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 23791825
2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 26180499
2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25411663
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
CID 2483416
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
CID 98298038
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
CID 98407824
[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2432654
(2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 24541448

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate (CID 42975358) is (2-oxo-2-piperidin-1-ylethyl) 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate is O=C(OCC(=O)N1CCCCC1)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
The InChIKey is PALGELUNZKBXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O5S/c21-15-12-16-17(30(27,28)22-18-7-3-1-6-10-24(16)18)11-14(15)20(26)29-13-19(25)23-8-4-2-5-9-23/h11-12H,1-10,13H2.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate has a molecular weight of 453.95 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate is sourced from PubChem (CID 42975358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).