N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide

C22H19ClN4O3S2 — CID 92883320

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)C1CCN(C(=O)[C@H]2Sc3ccccc3NC2=O)CC1
InChIInChI=1S/C22H19ClN4O3S2/c23-13-5-6-15-17(11-13)32-22(25-15)26-19(28)12-7-9-27(10-8-12)21(30)18-20(29)24-14-3-1-2-4-16(14)31-18/h1-6,11-12,18H,7-10H2,(H,24,29)(H,25,26,28)/t18-/m0/s1
InChIKeyUWTQHNASTKLTDY-SFHVURJKSA-N
MW487.01 g/mol
LogP4.24
Rot. Bonds3

About N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide

N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide (PubChem CID 92883320) has the molecular formula C22H19ClN4O3S2 and a molecular weight of 487.01 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
PubChem CID92883320
Molecular FormulaC22H19ClN4O3S2
Molecular Weight487.01 g/mol
Exact Mass486.06
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)C1CCN(C(=O)[C@H]2Sc3ccccc3NC2=O)CC1
InChIInChI=1S/C22H19ClN4O3S2/c23-13-5-6-15-17(11-13)32-22(25-15)26-19(28)12-7-9-27(10-8-12)21(30)18-20(29)24-14-3-1-2-4-16(14)31-18/h1-6,11-12,18H,7-10H2,(H,24,29)(H,25,26,28)/t18-/m0/s1
InChIKeyUWTQHNASTKLTDY-SFHVURJKSA-N
XLogP4.24
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.01
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390606
1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 92883443
N-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883268
N-(4-methylphenyl)-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883431
N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390618
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
N-(1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 26251597
N-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390708
N-(6-chloro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 74768088
N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-chlorobenzoyl)piperidine-4-carboxamide
CID 167759023
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 112794484
N-(6-chloro-1,3-benzothiazol-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 46332130

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide (CID 92883320) is N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide is O=C(Nc1nc2ccc(Cl)cc2s1)C1CCN(C(=O)[C@H]2Sc3ccccc3NC2=O)CC1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide?
The InChIKey is UWTQHNASTKLTDY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19ClN4O3S2/c23-13-5-6-15-17(11-13)32-22(25-15)26-19(28)12-7-9-27(10-8-12)21(30)18-20(29)24-14-3-1-2-4-16(14)31-18/h1-6,11-12,18H,7-10H2,(H,24,29)(H,25,26,28)/t18-/m0/s1.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide has a molecular weight of 487.01 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 92883320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).