1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione

C24H29N3O3S — CID 56559959

IUPAC1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCSc2ccccc21)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C24H29N3O3S/c28-23(10-11-24(29)27-17-19-31-22-9-5-4-8-21(22)27)26-14-12-25(13-15-26)16-18-30-20-6-2-1-3-7-20/h1-9H,10-19H2
InChIKeyLLJYTPYIZFVTDB-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.13
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 56559959) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione
PubChem CID56559959
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCSc2ccccc21)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C24H29N3O3S/c28-23(10-11-24(29)27-17-19-31-22-9-5-4-8-21(22)27)26-14-12-25(13-15-26)16-18-30-20-6-2-1-3-7-20/h1-9H,10-19H2
InChIKeyLLJYTPYIZFVTDB-UHFFFAOYSA-N
XLogP3.13
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione 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

1-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 56560542
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxo-N-(3-phenoxypropyl)butanamide
CID 56565403
1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110638149
1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 113074785
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide
CID 56563342
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56560986
4-amino-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
CID 119833017
3-[4-(3-phenoxypropanoyl)piperazin-1-yl]-1-phenylpropan-1-one
CID 110398614
4,4,4-trifluoro-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
CID 70730336
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 56567166
1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110638111

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione (CID 56559959) is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCSc2ccccc21)N1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is LLJYTPYIZFVTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c28-23(10-11-24(29)27-17-19-31-22-9-5-4-8-21(22)27)26-14-12-25(13-15-26)16-18-30-20-6-2-1-3-7-20/h1-9H,10-19H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione?
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 439.58 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 56559959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).