2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide

C24H22N2O2S — CID 26006978

IUPAC2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1Sc2ccccc2NC1=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H22N2O2S/c1-16(17-11-13-19(14-12-17)18-7-3-2-4-8-18)25-23(27)15-22-24(28)26-20-9-5-6-10-21(20)29-22/h2-14,16,22H,15H2,1H3,(H,25,27)(H,26,28)/t16-,22+/m1/s1
InChIKeyIMSXKIHUOFRRPA-ZHRRBRCNSA-N
MW402.52 g/mol
LogP5.03
Rot. Bonds5

About 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide

2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide (PubChem CID 26006978) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
PubChem CID26006978
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1Sc2ccccc2NC1=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H22N2O2S/c1-16(17-11-13-19(14-12-17)18-7-3-2-4-8-18)25-23(27)15-22-24(28)26-20-9-5-6-10-21(20)29-22/h2-14,16,22H,15H2,1H3,(H,25,27)(H,26,28)/t16-,22+/m1/s1
InChIKeyIMSXKIHUOFRRPA-ZHRRBRCNSA-N
XLogP5.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 26006980
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9218867
(2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid
CID 125148931
N-[(1R)-1-(furan-2-yl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9481930
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55510985
N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 52510370
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 1177891
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607001
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9231906
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2960294
N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55699860
(2R)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide
CID 8751402

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide?
The IUPAC name of 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide (CID 26006978) is 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide is C[C@@H](NC(=O)C[C@@H]1Sc2ccccc2NC1=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide?
The InChIKey is IMSXKIHUOFRRPA-ZHRRBRCNSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-16(17-11-13-19(14-12-17)18-7-3-2-4-8-18)25-23(27)15-22-24(28)26-20-9-5-6-10-21(20)29-22/h2-14,16,22H,15H2,1H3,(H,25,27)(H,26,28)/t16-,22+/m1/s1.
What are the key properties of 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide?
2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide has a molecular weight of 402.52 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide is sourced from PubChem (CID 26006978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).