N-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide

C23H24ClN3O5S — CID 92883268

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
SMILESCOc1cc(OC)c(NC(=O)C2CCN(C(=O)[C@H]3Sc4ccccc4NC3=O)CC2)cc1Cl
InChIInChI=1S/C23H24ClN3O5S/c1-31-17-12-18(32-2)16(11-14(17)24)26-21(28)13-7-9-27(10-8-13)23(30)20-22(29)25-15-5-3-4-6-19(15)33-20/h3-6,11-13,20H,7-10H2,1-2H3,(H,25,29)(H,26,28)/t20-/m0/s1
InChIKeyVFTRKQZLGQGEGH-FQEVSTJZSA-N
MW489.98 g/mol
LogP3.65
Rot. Bonds5

About N-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide

N-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide (PubChem CID 92883268) has the molecular formula C23H24ClN3O5S and a molecular weight of 489.98 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
PubChem CID92883268
Molecular FormulaC23H24ClN3O5S
Molecular Weight489.98 g/mol
Exact Mass489.11
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
SMILESCOc1cc(OC)c(NC(=O)C2CCN(C(=O)[C@H]3Sc4ccccc4NC3=O)CC2)cc1Cl
InChIInChI=1S/C23H24ClN3O5S/c1-31-17-12-18(32-2)16(11-14(17)24)26-21(28)13-7-9-27(10-8-13)23(30)20-22(29)25-15-5-3-4-6-19(15)33-20/h3-6,11-13,20H,7-10H2,1-2H3,(H,25,29)(H,26,28)/t20-/m0/s1
InChIKeyVFTRKQZLGQGEGH-FQEVSTJZSA-N
XLogP3.65
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 53.65
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-(3,5-dimethoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390622
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883283
N-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390704
N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883320
N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390618
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 26877317
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390606
N-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390708
(3S)-N-(2,4-dimethylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896549
(3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896565
1-acetyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 6466145
(3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896593

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide (CID 92883268) is N-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide is COc1cc(OC)c(NC(=O)C2CCN(C(=O)[C@H]3Sc4ccccc4NC3=O)CC2)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide?
The InChIKey is VFTRKQZLGQGEGH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24ClN3O5S/c1-31-17-12-18(32-2)16(11-14(17)24)26-21(28)13-7-9-27(10-8-13)23(30)20-22(29)25-15-5-3-4-6-19(15)33-20/h3-6,11-13,20H,7-10H2,1-2H3,(H,25,29)(H,26,28)/t20-/m0/s1.
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide?
N-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide has a molecular weight of 489.98 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 92883268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).