2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

C24H26FN3O3S — CID 92882977

IUPAC2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CN1C(=O)[C@@H](C(=O)N2CCCCCC2)Sc2ccccc21)NCc1ccc(F)cc1
InChIInChI=1S/C24H26FN3O3S/c25-18-11-9-17(10-12-18)15-26-21(29)16-28-19-7-3-4-8-20(19)32-22(24(28)31)23(30)27-13-5-1-2-6-14-27/h3-4,7-12,22H,1-2,5-6,13-16H2,(H,26,29)/t22-/m1/s1
InChIKeyVVENFPWGQPKZJB-JOCHJYFZSA-N
MW455.56 g/mol
LogP3.35
Rot. Bonds5

About 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 92882977) has the molecular formula C24H26FN3O3S and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID92882977
Molecular FormulaC24H26FN3O3S
Molecular Weight455.56 g/mol
Exact Mass455.17
IUPAC Name2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CN1C(=O)[C@@H](C(=O)N2CCCCCC2)Sc2ccccc21)NCc1ccc(F)cc1
InChIInChI=1S/C24H26FN3O3S/c25-18-11-9-17(10-12-18)15-26-21(29)16-28-19-7-3-4-8-20(19)32-22(24(28)31)23(30)27-13-5-1-2-6-14-27/h3-4,7-12,22H,1-2,5-6,13-16H2,(H,26,29)/t22-/m1/s1
InChIKeyVVENFPWGQPKZJB-JOCHJYFZSA-N
XLogP3.35
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 46387843
2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 92882743
2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 46387946
2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 46387850
N-[(2-chlorophenyl)methyl]-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882583
N-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882782
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(4-fluoro-2-methylphenyl)acetamide
CID 92883009
2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 46387870
N-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46387937
N-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882696
2-[(2S)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 92882994
2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 46387929

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 92882977) is 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(CN1C(=O)[C@@H](C(=O)N2CCCCCC2)Sc2ccccc21)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is VVENFPWGQPKZJB-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26FN3O3S/c25-18-11-9-17(10-12-18)15-26-21(29)16-28-19-7-3-4-8-20(19)32-22(24(28)31)23(30)27-13-5-1-2-6-14-27/h3-4,7-12,22H,1-2,5-6,13-16H2,(H,26,29)/t22-/m1/s1.
What are the key properties of 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 455.56 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 92882977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).