N-(2-methoxy-5-methylphenyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide

C24H27N3O4S — CID 92882863

IUPACN-(2-methoxy-5-methylphenyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)CN1C(=O)[C@@H](C(=O)N2CCCCC2)Sc2ccccc21
InChIInChI=1S/C24H27N3O4S/c1-16-10-11-19(31-2)17(14-16)25-21(28)15-27-18-8-4-5-9-20(18)32-22(24(27)30)23(29)26-12-6-3-7-13-26/h4-5,8-11,14,22H,3,6-7,12-13,15H2,1-2H3,(H,25,28)/t22-/m1/s1
InChIKeyPSETUVMLHBPATJ-JOCHJYFZSA-N
MW453.56 g/mol
LogP3.46
Rot. Bonds5

About N-(2-methoxy-5-methylphenyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide

N-(2-methoxy-5-methylphenyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (PubChem CID 92882863) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
PubChem CID92882863
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC NameN-(2-methoxy-5-methylphenyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)CN1C(=O)[C@@H](C(=O)N2CCCCC2)Sc2ccccc21
InChIInChI=1S/C24H27N3O4S/c1-16-10-11-19(31-2)17(14-16)25-21(28)15-27-18-8-4-5-9-20(18)32-22(24(27)30)23(29)26-12-6-3-7-13-26/h4-5,8-11,14,22H,3,6-7,12-13,15H2,1-2H3,(H,25,28)/t22-/m1/s1
InChIKeyPSETUVMLHBPATJ-JOCHJYFZSA-N
XLogP3.46
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882642
N-(5-methyl-2-pyridinyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882745
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(4-fluoro-2-methylphenyl)acetamide
CID 92883009
N-(2,3-dimethylphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882600
N-(2,3-dimethylphenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882601
N-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882782
N-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46387937
methyl 4-[[2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetyl]amino]benzoate
CID 92882874
2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 46387946
N-(3-acetylphenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882816
N-(4-bromo-3-methylphenyl)-2-[3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 46387761
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethylphenyl)acetamide
CID 92882983

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (CID 92882863) is N-(2-methoxy-5-methylphenyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is COc1ccc(C)cc1NC(=O)CN1C(=O)[C@@H](C(=O)N2CCCCC2)Sc2ccccc21.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is PSETUVMLHBPATJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-16-10-11-19(31-2)17(14-16)25-21(28)15-27-18-8-4-5-9-20(18)32-22(24(27)30)23(29)26-12-6-3-7-13-26/h4-5,8-11,14,22H,3,6-7,12-13,15H2,1-2H3,(H,25,28)/t22-/m1/s1.
What are the key properties of N-(2-methoxy-5-methylphenyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
N-(2-methoxy-5-methylphenyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 453.56 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 92882863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).