N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide

C25H29N3O5S — CID 92883283

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(C(=O)[C@@H]3Sc4ccccc4NC3=O)CC2)cc1OC
InChIInChI=1S/C25H29N3O5S/c1-32-19-8-7-16(15-20(19)33-2)9-12-26-23(29)17-10-13-28(14-11-17)25(31)22-24(30)27-18-5-3-4-6-21(18)34-22/h3-8,15,17,22H,9-14H2,1-2H3,(H,26,29)(H,27,30)/t22-/m1/s1
InChIKeyHFAIBYKZPUMPFD-JOCHJYFZSA-N
MW483.59 g/mol
LogP2.71
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide (PubChem CID 92883283) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
PubChem CID92883283
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(C(=O)[C@@H]3Sc4ccccc4NC3=O)CC2)cc1OC
InChIInChI=1S/C25H29N3O5S/c1-32-19-8-7-16(15-20(19)33-2)9-12-26-23(29)17-10-13-28(14-11-17)25(31)22-24(30)27-18-5-3-4-6-21(18)34-22/h3-8,15,17,22H,9-14H2,1-2H3,(H,26,29)(H,27,30)/t22-/m1/s1
InChIKeyHFAIBYKZPUMPFD-JOCHJYFZSA-N
XLogP2.71
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.71
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-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390704
N-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883268
N-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390708
1-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 6465009
1-benzoyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 110298322
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145625
(3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896565
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 18190934
N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390618
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 30137323
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxybenzoyl)piperidine-4-carboxamide
CID 2920925
(3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896570

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide (CID 92883283) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide is COc1ccc(CCNC(=O)C2CCN(C(=O)[C@@H]3Sc4ccccc4NC3=O)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide?
The InChIKey is HFAIBYKZPUMPFD-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-32-19-8-7-16(15-20(19)33-2)9-12-26-23(29)17-10-13-28(14-11-17)25(31)22-24(30)27-18-5-3-4-6-21(18)34-22/h3-8,15,17,22H,9-14H2,1-2H3,(H,26,29)(H,27,30)/t22-/m1/s1.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide has a molecular weight of 483.59 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 92883283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).