N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide

C24H24N4O4S2 — CID 46390606

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
SMILESCCOc1ccc2nc(NC(=O)C3CCN(C(=O)C4Sc5ccccc5NC4=O)CC3)sc2c1
InChIInChI=1S/C24H24N4O4S2/c1-2-32-15-7-8-17-19(13-15)34-24(26-17)27-21(29)14-9-11-28(12-10-14)23(31)20-22(30)25-16-5-3-4-6-18(16)33-20/h3-8,13-14,20H,2,9-12H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyWSANAPFJTXFPHK-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.99
Rot. Bonds5

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide (PubChem CID 46390606) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
PubChem CID46390606
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
SMILESCCOc1ccc2nc(NC(=O)C3CCN(C(=O)C4Sc5ccccc5NC4=O)CC3)sc2c1
InChIInChI=1S/C24H24N4O4S2/c1-2-32-15-7-8-17-19(13-15)34-24(26-17)27-21(29)14-9-11-28(12-10-14)23(31)20-22(30)25-16-5-3-4-6-18(16)33-20/h3-8,13-14,20H,2,9-12H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyWSANAPFJTXFPHK-UHFFFAOYSA-N
XLogP3.99
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883320
1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 92883443
1-(1,3-benzoxazol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 46698174
N-(3-ethylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390668
N-(4-methylphenyl)-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883431
N-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883268
N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390618
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 78982440
N-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390704
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609600
N-cyclopropyl-1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidine-4-carboxamide
CID 55916766
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 43049380

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide (CID 46390606) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide is CCOc1ccc2nc(NC(=O)C3CCN(C(=O)C4Sc5ccccc5NC4=O)CC3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide?
The InChIKey is WSANAPFJTXFPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-2-32-15-7-8-17-19(13-15)34-24(26-17)27-21(29)14-9-11-28(12-10-14)23(31)20-22(30)25-16-5-3-4-6-18(16)33-20/h3-8,13-14,20H,2,9-12H2,1H3,(H,25,30)(H,26,27,29).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 46390606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).