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

C21H25N3OS — CID 17472513

IUPAC2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)N1CCSc2ccccc21
InChIInChI=1S/C21H25N3OS/c25-21(24-14-15-26-20-9-5-4-8-19(20)24)17-23-12-10-22(11-13-23)16-18-6-2-1-3-7-18/h1-9H,10-17H2
InChIKeyVTIFGXARHTYPSA-UHFFFAOYSA-N
MW367.52 g/mol
LogP2.94
Rot. Bonds4

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

2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (PubChem CID 17472513) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
PubChem CID17472513
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)N1CCSc2ccccc21
InChIInChI=1S/C21H25N3OS/c25-21(24-14-15-26-20-9-5-4-8-19(20)24)17-23-12-10-22(11-13-23)16-18-6-2-1-3-7-18/h1-9H,10-17H2
InChIKeyVTIFGXARHTYPSA-UHFFFAOYSA-N
XLogP2.94
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 56560542
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide
CID 56567352
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 51104449
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 104975373
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103898182
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid
CID 61328223
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
2-[2-(aminomethyl)morpholin-4-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 114395295
2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid
CID 43442529
2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 36988349

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (CID 17472513) is 2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is O=C(CN1CCN(Cc2ccccc2)CC1)N1CCSc2ccccc21.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The InChIKey is VTIFGXARHTYPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c25-21(24-14-15-26-20-9-5-4-8-19(20)24)17-23-12-10-22(11-13-23)16-18-6-2-1-3-7-18/h1-9H,10-17H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone has a molecular weight of 367.52 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is sourced from PubChem (CID 17472513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).