N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide

C26H31N3O2S — CID 6012902

IUPACN-[3-(2-ethylpiperidin-1-yl)propyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
SMILESCCC1CCCCN1CCCNC(=O)c1ccc(/C=C2/Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C26H31N3O2S/c1-2-21-8-5-6-16-29(21)17-7-15-27-25(30)20-13-11-19(12-14-20)18-24-26(31)28-22-9-3-4-10-23(22)32-24/h3-4,9-14,18,21H,2,5-8,15-17H2,1H3,(H,27,30)(H,28,31)/b24-18+
InChIKeyUGTIEFUTIKZRTB-HKOYGPOVSA-N
MW449.62 g/mol
LogP5.16
Rot. Bonds7

About N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide

N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide (PubChem CID 6012902) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-[3-(2-ethylpiperidin-1-yl)propyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
PubChem CID6012902
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC NameN-[3-(2-ethylpiperidin-1-yl)propyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
SMILESCCC1CCCCN1CCCNC(=O)c1ccc(/C=C2/Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C26H31N3O2S/c1-2-21-8-5-6-16-29(21)17-7-15-27-25(30)20-13-11-19(12-14-20)18-24-26(31)28-22-9-3-4-10-23(22)32-24/h3-4,9-14,18,21H,2,5-8,15-17H2,1H3,(H,27,30)(H,28,31)/b24-18+
InChIKeyUGTIEFUTIKZRTB-HKOYGPOVSA-N
XLogP5.16
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide?
The IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide (CID 6012902) is N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide.
What is the SMILES notation for N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide?
The canonical SMILES for N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide is CCC1CCCCN1CCCNC(=O)c1ccc(/C=C2/Sc3ccccc3NC2=O)cc1.
What is the InChIKey of N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide?
The InChIKey is UGTIEFUTIKZRTB-HKOYGPOVSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-2-21-8-5-6-16-29(21)17-7-15-27-25(30)20-13-11-19(12-14-20)18-24-26(31)28-22-9-3-4-10-23(22)32-24/h3-4,9-14,18,21H,2,5-8,15-17H2,1H3,(H,27,30)(H,28,31)/b24-18+.
What are the key properties of N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide?
N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide has a molecular weight of 449.62 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide is sourced from PubChem (CID 6012902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).