2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one

C16H21N3O2S — CID 110771593

IUPAC2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(CC(=O)N3CCN(C)CC3)cc2NC1=O
InChIInChI=1S/C16H21N3O2S/c1-11-16(21)17-13-9-12(3-4-14(13)22-11)10-15(20)19-7-5-18(2)6-8-19/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,21)
InChIKeyKAVBHTUNFIPQFK-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.44
Rot. Bonds2

About 2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one

2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 110771593) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID110771593
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(CC(=O)N3CCN(C)CC3)cc2NC1=O
InChIInChI=1S/C16H21N3O2S/c1-11-16(21)17-13-9-12(3-4-14(13)22-11)10-15(20)19-7-5-18(2)6-8-19/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,21)
InChIKeyKAVBHTUNFIPQFK-UHFFFAOYSA-N
XLogP1.44
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

4-[2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]piperazine-1-carbaldehyde
CID 110771595
2-methyl-6-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 110771620
ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate
CID 116932089
N-cyclopentyl-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771581
2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one
CID 20911879
1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115169162
2-(2,3-dihydro-1H-indol-6-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 115105325
3,3-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-indol-2-one
CID 110770924
(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 7779318
2-methyl-6-[[methyl(propan-2-yl)amino]methyl]-4H-1,4-benzothiazin-3-one
CID 117044059
2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 110770503
6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 116930804

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 110771593) is 2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one is CC1Sc2ccc(CC(=O)N3CCN(C)CC3)cc2NC1=O.
What is the InChIKey of 2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is KAVBHTUNFIPQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11-16(21)17-13-9-12(3-4-14(13)22-11)10-15(20)19-7-5-18(2)6-8-19/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,21).
What are the key properties of 2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 319.43 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 110771593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).