2-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

C22H25N3O2S — CID 3243123

IUPAC2-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(C)c(N2CCN(C(=O)CC3Sc4ccccc4NC3=O)CC2)c1
InChIInChI=1S/C22H25N3O2S/c1-15-7-8-16(2)18(13-15)24-9-11-25(12-10-24)21(26)14-20-22(27)23-17-5-3-4-6-19(17)28-20/h3-8,13,20H,9-12,14H2,1-2H3,(H,23,27)
InChIKeyCQNHKRPCQSBZED-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.46
Rot. Bonds3

About 2-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

2-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 3243123) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID3243123
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(C)c(N2CCN(C(=O)CC3Sc4ccccc4NC3=O)CC2)c1
InChIInChI=1S/C22H25N3O2S/c1-15-7-8-16(2)18(13-15)24-9-11-25(12-10-24)21(26)14-20-22(27)23-17-5-3-4-6-19(17)28-20/h3-8,13,20H,9-12,14H2,1-2H3,(H,23,27)
InChIKeyCQNHKRPCQSBZED-UHFFFAOYSA-N
XLogP3.46
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one 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-benzyl-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2802738
N-(2,4-Dimethylphenyl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamide
CID 367690
N-(2-methylphenyl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 954269
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3-methylphenyl)acetamide
CID 2574382
4-benzyl-6-[(4-methylpiperazin-1-yl)carbonyl]-3,4-dihydro-2H-1,4-benzothiazine
CID 20876259
N-{1-[3-(3-Oxo-2,3-dihydro-benzo[1,4]thiazin-4-yl)-propyl]-piperidin-4-yl}-2-phenyl-acetamide
CID 44207208
2-(4-Cyclohexylmethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-N-hydroxy-acetamide
CID 44283284
2-(4-Benzyl-3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-N-hydroxy-acetamide
CID 44283367
N-hydroxy-2-[3-oxo-4-(2-phenylethyl)-1,4-benzothiazin-2-yl]acetamide
CID 44283593
N-(2,3-dimethylphenyl)-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
CID 2870191
2-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 2565036
N1-phenyl-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-4-yl]acetamide
CID 2822283

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 3243123) is 2-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is Cc1ccc(C)c(N2CCN(C(=O)CC3Sc4ccccc4NC3=O)CC2)c1.
What is the InChIKey of 2-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is CQNHKRPCQSBZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-15-7-8-16(2)18(13-15)24-9-11-25(12-10-24)21(26)14-20-22(27)23-17-5-3-4-6-19(17)28-20/h3-8,13,20H,9-12,14H2,1-2H3,(H,23,27).
What are the key properties of 2-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
2-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 395.53 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 3243123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).