1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone

C23H28N2O3S — CID 17200814

IUPAC1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone
SMILESCC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCCCCC1
InChIInChI=1S/C23H28N2O3S/c1-17(2)18-11-12-21-20(15-18)19-9-5-6-10-22(19)29(27,28)25(21)16-23(26)24-13-7-3-4-8-14-24/h5-6,9-12,15,17H,3-4,7-8,13-14,16H2,1-2H3
InChIKeyTXTSYCKTNVVQQG-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.39
Rot. Bonds3

About 1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone

1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone (PubChem CID 17200814) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone
PubChem CID17200814
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone
SMILESCC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCCCCC1
InChIInChI=1S/C23H28N2O3S/c1-17(2)18-11-12-21-20(15-18)19-9-5-6-10-22(19)29(27,28)25(21)16-23(26)24-13-7-3-4-8-14-24/h5-6,9-12,15,17H,3-4,7-8,13-14,16H2,1-2H3
InChIKeyTXTSYCKTNVVQQG-UHFFFAOYSA-N
XLogP4.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 17200893
N-cycloheptyl-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200810
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 94079547
2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 17200776
N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200846
1-[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]piperidine-4-carboxamide
CID 23610285
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide
CID 17200822
1-(azepan-1-yl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
CID 3407406
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 17200972
2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600690
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(1-phenylethyl)acetamide
CID 17200931
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-cyclohexylacetamide
CID 17200925

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone (CID 17200814) is 1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone is CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone?
The InChIKey is TXTSYCKTNVVQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-17(2)18-11-12-21-20(15-18)19-9-5-6-10-22(19)29(27,28)25(21)16-23(26)24-13-7-3-4-8-14-24/h5-6,9-12,15,17H,3-4,7-8,13-14,16H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone?
1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone has a molecular weight of 412.56 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone is sourced from PubChem (CID 17200814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).