2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C25H32N4O2S+2 — CID 5124006

IUPAC2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCC[NH+]1CC[NH+](CCCNC(=O)c2ccc3c(c2)NC(=O)C(=Cc2ccccc2)S3)CC1
InChIInChI=1S/C25H30N4O2S/c1-2-28-13-15-29(16-14-28)12-6-11-26-24(30)20-9-10-22-21(18-20)27-25(31)23(32-22)17-19-7-4-3-5-8-19/h3-5,7-10,17-18H,2,6,11-16H2,1H3,(H,26,30)(H,27,31)/p+2
InChIKeyZTLHMWDMNVYRNZ-UHFFFAOYSA-P
MW452.62 g/mol
LogP0.70
Rot. Bonds7

About 2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 5124006) has the molecular formula C25H32N4O2S+2 and a molecular weight of 452.62 g/mol. Its IUPAC name is 2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID5124006
Molecular FormulaC25H32N4O2S+2
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCC[NH+]1CC[NH+](CCCNC(=O)c2ccc3c(c2)NC(=O)C(=Cc2ccccc2)S3)CC1
InChIInChI=1S/C25H30N4O2S/c1-2-28-13-15-29(16-14-28)12-6-11-26-24(30)20-9-10-22-21(18-20)27-25(31)23(32-22)17-19-7-4-3-5-8-19/h3-5,7-10,17-18H,2,6,11-16H2,1H3,(H,26,30)(H,27,31)/p+2
InChIKeyZTLHMWDMNVYRNZ-UHFFFAOYSA-P
XLogP0.70
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5045166
(2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374338
2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4100801
2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5045164
(2Z)-2-benzylidene-N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697276
(2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6256870
(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374318
2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3273973
(2Z)-2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 45105242
(2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373679
(2Z)-2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374326
N-(3-butylsulfanylpropyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5080168

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 5124006) is 2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CC[NH+]1CC[NH+](CCCNC(=O)c2ccc3c(c2)NC(=O)C(=Cc2ccccc2)S3)CC1.
What is the InChIKey of 2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is ZTLHMWDMNVYRNZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H30N4O2S/c1-2-28-13-15-29(16-14-28)12-6-11-26-24(30)20-9-10-22-21(18-20)27-25(31)23(32-22)17-19-7-4-3-5-8-19/h3-5,7-10,17-18H,2,6,11-16H2,1H3,(H,26,30)(H,27,31)/p+2.
What are the key properties of 2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 452.62 g/mol, XLogP of 0.70, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 5124006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).