2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C24H28N4O2S — CID 5045164

IUPAC2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCN1CCN(CCNC(=O)c2ccc3c(c2)NC(=O)C(=Cc2ccccc2)S3)CC1
InChIInChI=1S/C24H28N4O2S/c1-2-27-12-14-28(15-13-27)11-10-25-23(29)19-8-9-21-20(17-19)26-24(30)22(31-21)16-18-6-4-3-5-7-18/h3-9,16-17H,2,10-15H2,1H3,(H,25,29)(H,26,30)
InChIKeyQSSNJGSMXSIXKJ-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.14
Rot. Bonds6

About 2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 5045164) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID5045164
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCN1CCN(CCNC(=O)c2ccc3c(c2)NC(=O)C(=Cc2ccccc2)S3)CC1
InChIInChI=1S/C24H28N4O2S/c1-2-27-12-14-28(15-13-27)11-10-25-23(29)19-8-9-21-20(17-19)26-24(30)22(31-21)16-18-6-4-3-5-7-18/h3-9,16-17H,2,10-15H2,1H3,(H,25,29)(H,26,30)
InChIKeyQSSNJGSMXSIXKJ-UHFFFAOYSA-N
XLogP3.14
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374338
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 6262414
2-benzylidene-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3529954
(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374318
(2E)-2-[(3-chlorophenyl)methylidene]-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6014182
(2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373679
2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5124006
(2Z)-2-benzylidene-N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697276
2-[(3-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 4117774
(2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6256870
(2Z)-2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374326
(2Z)-2-benzylidene-N-[(2-ethylpyrrolidin-1-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374334

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 5045164) is 2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CCN1CCN(CCNC(=O)c2ccc3c(c2)NC(=O)C(=Cc2ccccc2)S3)CC1.
What is the InChIKey of 2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is QSSNJGSMXSIXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-2-27-12-14-28(15-13-27)11-10-25-23(29)19-8-9-21-20(17-19)26-24(30)22(31-21)16-18-6-4-3-5-7-18/h3-9,16-17H,2,10-15H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 5045164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).