2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone

C21H25N3O3S — CID 17200776

IUPAC2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCN(C)CC1
InChIInChI=1S/C21H25N3O3S/c1-3-16-8-9-19-18(14-16)17-6-4-5-7-20(17)28(26,27)24(19)15-21(25)23-12-10-22(2)11-13-23/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyQYOPMHJTQWBAGZ-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.20
Rot. Bonds3

About 2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone

2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 17200776) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID17200776
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCN(C)CC1
InChIInChI=1S/C21H25N3O3S/c1-3-16-8-9-19-18(14-16)17-6-4-5-7-20(17)28(26,27)24(19)15-21(25)23-12-10-22(2)11-13-23/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyQYOPMHJTQWBAGZ-UHFFFAOYSA-N
XLogP2.20
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]piperidine-4-carboxamide
CID 23610285
2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-phenylacetamide
CID 17200692
1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone
CID 17200814
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 17200972
N-(2,6-dimethylphenyl)-2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 23610279
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 17200893
2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17200717
N-(2,5-dimethoxyphenyl)-2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200733
2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-propan-2-ylbenzamide
CID 17200786
N-butyl-2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzamide
CID 17200748
2-(2-morpholin-4-yl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 736241
2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600728

Frequently Asked Questions

What is the IUPAC name of 2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone (CID 17200776) is 2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone is CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is QYOPMHJTQWBAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-3-16-8-9-19-18(14-16)17-6-4-5-7-20(17)28(26,27)24(19)15-21(25)23-12-10-22(2)11-13-23/h4-9,14H,3,10-13,15H2,1-2H3.
What are the key properties of 2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone?
2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 399.52 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 17200776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).