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

C24H27N3O3S2 — CID 92882967

IUPAC2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2C(=O)[C@@H](C(=O)N3CCCCCC3)Sc3ccccc32)c1
InChIInChI=1S/C24H27N3O3S2/c1-31-18-10-8-9-17(15-18)25-21(28)16-27-19-11-4-5-12-20(19)32-22(24(27)30)23(29)26-13-6-2-3-7-14-26/h4-5,8-12,15,22H,2-3,6-7,13-14,16H2,1H3,(H,25,28)/t22-/m1/s1
InChIKeyFUHKOTGRDBTATO-JOCHJYFZSA-N
MW469.63 g/mol
LogP4.26
Rot. Bonds5

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

2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 92882967) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID92882967
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC Name2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2C(=O)[C@@H](C(=O)N3CCCCCC3)Sc3ccccc32)c1
InChIInChI=1S/C24H27N3O3S2/c1-31-18-10-8-9-17(15-18)25-21(28)16-27-19-11-4-5-12-20(19)32-22(24(27)30)23(29)26-13-6-2-3-7-14-26/h4-5,8-12,15,22H,2-3,6-7,13-14,16H2,1H3,(H,25,28)/t22-/m1/s1
InChIKeyFUHKOTGRDBTATO-JOCHJYFZSA-N
XLogP4.26
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylsulfanylphenyl)acetamide with MolForge

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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
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethylphenyl)acetamide
CID 92882983
N-(3-acetylphenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882655
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
N-(3,4-difluorophenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882696
2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 46387929
N-(4-bromo-3-methylphenyl)-2-[3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 46387761
methyl 4-[[2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetyl]amino]benzoate
CID 92882874
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-(4-fluoro-2-methylphenyl)acetamide
CID 92883009

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 92882967) is 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(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-methylsulfanylphenyl)acetamide?
The InChIKey is FUHKOTGRDBTATO-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-31-18-10-8-9-17(15-18)25-21(28)16-27-19-11-4-5-12-20(19)32-22(24(27)30)23(29)26-13-6-2-3-7-14-26/h4-5,8-12,15,22H,2-3,6-7,13-14,16H2,1H3,(H,25,28)/t22-/m1/s1.
What are the key properties of 2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 469.63 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 92882967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).