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

C25H29N3O3S — CID 92882983

IUPAC2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)CN2C(=O)[C@@H](C(=O)N3CCCCCC3)Sc3ccccc32)c1
InChIInChI=1S/C25H29N3O3S/c1-2-18-10-9-11-19(16-18)26-22(29)17-28-20-12-5-6-13-21(20)32-23(25(28)31)24(30)27-14-7-3-4-8-15-27/h5-6,9-13,16,23H,2-4,7-8,14-15,17H2,1H3,(H,26,29)/t23-/m1/s1
InChIKeyOGKKTBFFFASQIK-HSZRJFAPSA-N
MW451.59 g/mol
LogP4.10
Rot. Bonds5

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

2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethylphenyl)acetamide (PubChem CID 92882983) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethylphenyl)acetamide
PubChem CID92882983
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)CN2C(=O)[C@@H](C(=O)N3CCCCCC3)Sc3ccccc32)c1
InChIInChI=1S/C25H29N3O3S/c1-2-18-10-9-11-19(16-18)26-22(29)17-28-20-12-5-6-13-21(20)32-23(25(28)31)24(30)27-14-7-3-4-8-15-27/h5-6,9-13,16,23H,2-4,7-8,14-15,17H2,1H3,(H,26,29)/t23-/m1/s1
InChIKeyOGKKTBFFFASQIK-HSZRJFAPSA-N
XLogP4.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.10
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-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
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 92882967
N-(3-bromophenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882719
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
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-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 46387929
2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 46387946
2-[(2S)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 92882994
N-(2,3-dimethylphenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882601

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethylphenyl)acetamide?
The IUPAC name of 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethylphenyl)acetamide (CID 92882983) is 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethylphenyl)acetamide.
What is the SMILES notation for 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethylphenyl)acetamide?
The canonical SMILES for 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethylphenyl)acetamide is CCc1cccc(NC(=O)CN2C(=O)[C@@H](C(=O)N3CCCCCC3)Sc3ccccc32)c1.
What is the InChIKey of 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethylphenyl)acetamide?
The InChIKey is OGKKTBFFFASQIK-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-2-18-10-9-11-19(16-18)26-22(29)17-28-20-12-5-6-13-21(20)32-23(25(28)31)24(30)27-14-7-3-4-8-15-27/h5-6,9-13,16,23H,2-4,7-8,14-15,17H2,1H3,(H,26,29)/t23-/m1/s1.
What are the key properties of 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethylphenyl)acetamide?
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethylphenyl)acetamide has a molecular weight of 451.59 g/mol, XLogP of 4.10, 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-(3-ethylphenyl)acetamide is sourced from PubChem (CID 92882983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).