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

C25H28N4O4S — CID 46387937

IUPACN-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CN2C(=O)C(C(=O)N3CCCCCC3)Sc3ccccc32)cc1
InChIInChI=1S/C25H28N4O4S/c1-17(30)26-18-10-12-19(13-11-18)27-22(31)16-29-20-8-4-5-9-21(20)34-23(25(29)33)24(32)28-14-6-2-3-7-15-28/h4-5,8-13,23H,2-3,6-7,14-16H2,1H3,(H,26,30)(H,27,31)
InChIKeyJTEHZYLUJFMDOS-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.49
Rot. Bonds5

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

N-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide (PubChem CID 46387937) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide
PubChem CID46387937
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC NameN-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CN2C(=O)C(C(=O)N3CCCCCC3)Sc3ccccc32)cc1
InChIInChI=1S/C25H28N4O4S/c1-17(30)26-18-10-12-19(13-11-18)27-22(31)16-29-20-8-4-5-9-21(20)34-23(25(29)33)24(32)28-14-6-2-3-7-15-28/h4-5,8-13,23H,2-3,6-7,14-16H2,1H3,(H,26,30)(H,27,31)
InChIKeyJTEHZYLUJFMDOS-UHFFFAOYSA-N
XLogP3.49
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetyl]amino]benzoate
CID 92882874
2-[(2S)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 92882994
N-(3-acetylphenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882816
N-(3-acetylphenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882655
N-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882696
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
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 92882967
2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 46387929
N-(5-methyl-2-pyridinyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882745
N-(3-bromophenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882719
N-(2-fluorophenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882782

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide (CID 46387937) is N-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide is CC(=O)Nc1ccc(NC(=O)CN2C(=O)C(C(=O)N3CCCCCC3)Sc3ccccc32)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is JTEHZYLUJFMDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-17(30)26-18-10-12-19(13-11-18)27-22(31)16-29-20-8-4-5-9-21(20)34-23(25(29)33)24(32)28-14-6-2-3-7-15-28/h4-5,8-13,23H,2-3,6-7,14-16H2,1H3,(H,26,30)(H,27,31).
What are the key properties of N-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide?
N-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 480.59 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 46387937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).