2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone

C22H27N3OS — CID 46352691

IUPAC2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCCC1CN(CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2S1
InChIInChI=1S/C22H27N3OS/c1-2-19-16-25(20-10-6-7-11-21(20)27-19)17-22(26)24-14-12-23(13-15-24)18-8-4-3-5-9-18/h3-11,19H,2,12-17H2,1H3
InChIKeyLYUUSVOCRBXSAQ-UHFFFAOYSA-N
MW381.55 g/mol
LogP3.73
Rot. Bonds4

About 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone

2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 46352691) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID46352691
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCCC1CN(CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2S1
InChIInChI=1S/C22H27N3OS/c1-2-19-16-25(20-10-6-7-11-21(20)27-19)17-22(26)24-14-12-23(13-15-24)18-8-4-3-5-9-18/h3-11,19H,2,12-17H2,1H3
InChIKeyLYUUSVOCRBXSAQ-UHFFFAOYSA-N
XLogP3.73
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 46352700
1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 92875216
2-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 46352640
2-[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 92875430
2-[(2S)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 92713185
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 9329012
1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40790479
N-(3,4-dimethylphenyl)-2-[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]acetamide
CID 92502220
2-(4,5-dimethyl-2H-1,3-thiazol-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone;hydrobromide
CID 173113589
N-methyl-3-oxo-N-phenyl-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949403
2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485068
phenothiazin-10-yl-(4-phenylpiperazin-1-yl)methanone
CID 1313122

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone (CID 46352691) is 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone is CCC1CN(CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2S1.
What is the InChIKey of 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is LYUUSVOCRBXSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-2-19-16-25(20-10-6-7-11-21(20)27-19)17-22(26)24-14-12-23(13-15-24)18-8-4-3-5-9-18/h3-11,19H,2,12-17H2,1H3.
What are the key properties of 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 381.55 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 46352691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).