2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide

C22H25ClN4O2S — CID 56523313

IUPAC2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
SMILESCN1CCN(c2ccccc2CNC(=O)CC2Sc3ccc(Cl)cc3NC2=O)CC1
InChIInChI=1S/C22H25ClN4O2S/c1-26-8-10-27(11-9-26)18-5-3-2-4-15(18)14-24-21(28)13-20-22(29)25-17-12-16(23)6-7-19(17)30-20/h2-7,12,20H,8-11,13-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyMJLUKQUJSUPZSC-UHFFFAOYSA-N
MW444.99 g/mol
LogP3.21
Rot. Bonds5

About 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide (PubChem CID 56523313) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
PubChem CID56523313
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
SMILESCN1CCN(c2ccccc2CNC(=O)CC2Sc3ccc(Cl)cc3NC2=O)CC1
InChIInChI=1S/C22H25ClN4O2S/c1-26-8-10-27(11-9-26)18-5-3-2-4-15(18)14-24-21(28)13-20-22(29)25-17-12-16(23)6-7-19(17)30-20/h2-7,12,20H,8-11,13-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyMJLUKQUJSUPZSC-UHFFFAOYSA-N
XLogP3.21
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 134037859
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide
CID 55951651
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide
CID 87019940
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 42927226
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(cyclobutylmethyl)acetamide
CID 51078953
2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(cyclobutylmethyl)acetamide
CID 33380084
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide
CID 51332737
3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide
CID 55587360
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 119495535
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 24654793
6-chloro-2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 42927068
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride
CID 119495534

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide (CID 56523313) is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide is CN1CCN(c2ccccc2CNC(=O)CC2Sc3ccc(Cl)cc3NC2=O)CC1.
What is the InChIKey of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The InChIKey is MJLUKQUJSUPZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-26-8-10-27(11-9-26)18-5-3-2-4-15(18)14-24-21(28)13-20-22(29)25-17-12-16(23)6-7-19(17)30-20/h2-7,12,20H,8-11,13-14H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide has a molecular weight of 444.99 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 56523313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).