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

C23H23ClFN3O3S — CID 46387929

IUPAC2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)C(C(=O)N2CCCCCC2)Sc2ccccc21)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H23ClFN3O3S/c24-16-13-15(9-10-17(16)25)26-20(29)14-28-18-7-3-4-8-19(18)32-21(23(28)31)22(30)27-11-5-1-2-6-12-27/h3-4,7-10,13,21H,1-2,5-6,11-12,14H2,(H,26,29)
InChIKeyVFXOSQRELWDPPT-UHFFFAOYSA-N
MW475.97 g/mol
LogP4.33
Rot. Bonds4

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

2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 46387929) has the molecular formula C23H23ClFN3O3S and a molecular weight of 475.97 g/mol. Its IUPAC name is 2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID46387929
Molecular FormulaC23H23ClFN3O3S
Molecular Weight475.97 g/mol
Exact Mass475.11
IUPAC Name2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)C(C(=O)N2CCCCCC2)Sc2ccccc21)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H23ClFN3O3S/c24-16-13-15(9-10-17(16)25)26-20(29)14-28-18-7-3-4-8-19(18)32-21(23(28)31)22(30)27-11-5-1-2-6-12-27/h3-4,7-10,13,21H,1-2,5-6,11-12,14H2,(H,26,29)
InChIKeyVFXOSQRELWDPPT-UHFFFAOYSA-N
XLogP4.33
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 54.33
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-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882696
N-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46387937
N-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882782
2-[(2S)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 92882994
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 92882967
N-(3-acetylphenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882816
N-(3-bromophenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882719
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethylphenyl)acetamide
CID 92882983
N-(4-bromo-3-methylphenyl)-2-[3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 46387761
N-(3-acetylphenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882655
methyl 4-[[2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetyl]amino]benzoate
CID 92882874
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(4-fluoro-2-methylphenyl)acetamide
CID 92883009

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide (CID 46387929) is 2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide is O=C(CN1C(=O)C(C(=O)N2CCCCCC2)Sc2ccccc21)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide?
The InChIKey is VFXOSQRELWDPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O3S/c24-16-13-15(9-10-17(16)25)26-20(29)14-28-18-7-3-4-8-19(18)32-21(23(28)31)22(30)27-11-5-1-2-6-12-27/h3-4,7-10,13,21H,1-2,5-6,11-12,14H2,(H,26,29).
What are the key properties of 2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide?
2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 475.97 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 46387929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).