2-[[3-[1-(cyclobutylamino)-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide

C22H21N5O6S — CID 135441216

IUPAC2-[[3-[1-(cyclobutylamino)-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESNC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3ccccc3n(NC3CCC3)c1=O)N2
InChIInChI=1S/C22H21N5O6S/c23-18(28)11-33-13-8-9-15-17(10-13)34(31,32)26-21(24-15)19-20(29)14-6-1-2-7-16(14)27(22(19)30)25-12-4-3-5-12/h1-2,6-10,12,25,29H,3-5,11H2,(H2,23,28)(H,24,26)
InChIKeyHMABTPPZYYJSLO-UHFFFAOYSA-N
MW483.51 g/mol
LogP1.23
Rot. Bonds6

About 2-[[3-[1-(cyclobutylamino)-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide

2-[[3-[1-(cyclobutylamino)-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (PubChem CID 135441216) has the molecular formula C22H21N5O6S and a molecular weight of 483.51 g/mol. Its IUPAC name is 2-[[3-[1-(cyclobutylamino)-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[3-[1-(cyclobutylamino)-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
PubChem CID135441216
Molecular FormulaC22H21N5O6S
Molecular Weight483.51 g/mol
Exact Mass483.12
IUPAC Name2-[[3-[1-(cyclobutylamino)-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESNC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3ccccc3n(NC3CCC3)c1=O)N2
InChIInChI=1S/C22H21N5O6S/c23-18(28)11-33-13-8-9-15-17(10-13)34(31,32)26-21(24-15)19-20(29)14-6-1-2-7-16(14)27(22(19)30)25-12-4-3-5-12/h1-2,6-10,12,25,29H,3-5,11H2,(H2,23,28)(H,24,26)
InChIKeyHMABTPPZYYJSLO-UHFFFAOYSA-N
XLogP1.23
TPSA165.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(cyclobutylamino)-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The IUPAC name of 2-[[3-[1-(cyclobutylamino)-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (CID 135441216) is 2-[[3-[1-(cyclobutylamino)-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.
What is the SMILES notation for 2-[[3-[1-(cyclobutylamino)-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The canonical SMILES for 2-[[3-[1-(cyclobutylamino)-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is NC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3ccccc3n(NC3CCC3)c1=O)N2.
What is the InChIKey of 2-[[3-[1-(cyclobutylamino)-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The InChIKey is HMABTPPZYYJSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O6S/c23-18(28)11-33-13-8-9-15-17(10-13)34(31,32)26-21(24-15)19-20(29)14-6-1-2-7-16(14)27(22(19)30)25-12-4-3-5-12/h1-2,6-10,12,25,29H,3-5,11H2,(H2,23,28)(H,24,26).
What are the key properties of 2-[[3-[1-(cyclobutylamino)-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
2-[[3-[1-(cyclobutylamino)-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide has a molecular weight of 483.51 g/mol, XLogP of 1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(cyclobutylamino)-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is sourced from PubChem (CID 135441216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).