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

C25H29N3O3S — CID 46387946

IUPAC2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(3-methylphenyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)CN2C(=O)C(C(=O)N3CCCCCC3)Sc3ccccc32)c1
InChIInChI=1S/C25H29N3O3S/c1-18-9-8-10-19(15-18)16-26-22(29)17-28-20-11-4-5-12-21(20)32-23(25(28)31)24(30)27-13-6-2-3-7-14-27/h4-5,8-12,15,23H,2-3,6-7,13-14,16-17H2,1H3,(H,26,29)
InChIKeyJACTYPGDAZYGQG-UHFFFAOYSA-N
MW451.59 g/mol
LogP3.52
Rot. Bonds5

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

2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(3-methylphenyl)methyl]acetamide (PubChem CID 46387946) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(3-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(3-methylphenyl)methyl]acetamide
PubChem CID46387946
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(3-methylphenyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)CN2C(=O)C(C(=O)N3CCCCCC3)Sc3ccccc32)c1
InChIInChI=1S/C25H29N3O3S/c1-18-9-8-10-19(15-18)16-26-22(29)17-28-20-11-4-5-12-21(20)32-23(25(28)31)24(30)27-13-6-2-3-7-14-27/h4-5,8-12,15,23H,2-3,6-7,13-14,16-17H2,1H3,(H,26,29)
InChIKeyJACTYPGDAZYGQG-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
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

2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 92882743
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 92882977
N-[(4-fluorophenyl)methyl]-2-[3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 46387843
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
2-[(2R)-2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethylphenyl)acetamide
CID 92882983
N-(5-methyl-2-pyridinyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882745
N-(2-methoxy-5-methylphenyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882863
N-(4-acetamidophenyl)-2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46387937
N-(3-acetylphenyl)-2-[(2S)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882816
N-(2,3-dimethylphenyl)-2-[(2S)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882601
N-(2,3-dimethylphenyl)-2-[(2R)-3-oxo-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882600

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(3-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(3-methylphenyl)methyl]acetamide (CID 46387946) is 2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(3-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(3-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(3-methylphenyl)methyl]acetamide is Cc1cccc(CNC(=O)CN2C(=O)C(C(=O)N3CCCCCC3)Sc3ccccc32)c1.
What is the InChIKey of 2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(3-methylphenyl)methyl]acetamide?
The InChIKey is JACTYPGDAZYGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-18-9-8-10-19(15-18)16-26-22(29)17-28-20-11-4-5-12-21(20)32-23(25(28)31)24(30)27-13-6-2-3-7-14-27/h4-5,8-12,15,23H,2-3,6-7,13-14,16-17H2,1H3,(H,26,29).
What are the key properties of 2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(3-methylphenyl)methyl]acetamide?
2-[2-(azepane-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[(3-methylphenyl)methyl]acetamide has a molecular weight of 451.59 g/mol, XLogP of 3.52, 5 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-methylphenyl)methyl]acetamide is sourced from PubChem (CID 46387946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).