N-(3-methylsulfanylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide

C18H18N2O3S — CID 50833895

IUPACN-(3-methylsulfanylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
SMILESCSc1cccc(NC(=O)CC2COc3ccccc3NC2=O)c1
InChIInChI=1S/C18H18N2O3S/c1-24-14-6-4-5-13(10-14)19-17(21)9-12-11-23-16-8-3-2-7-15(16)20-18(12)22/h2-8,10,12H,9,11H2,1H3,(H,19,21)(H,20,22)
InChIKeyMADKTYMTBFCYPM-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.38
Rot. Bonds4

About N-(3-methylsulfanylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide

N-(3-methylsulfanylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide (PubChem CID 50833895) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
PubChem CID50833895
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-(3-methylsulfanylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
SMILESCSc1cccc(NC(=O)CC2COc3ccccc3NC2=O)c1
InChIInChI=1S/C18H18N2O3S/c1-24-14-6-4-5-13(10-14)19-17(21)9-12-11-23-16-8-3-2-7-15(16)20-18(12)22/h2-8,10,12H,9,11H2,1H3,(H,19,21)(H,20,22)
InChIKeyMADKTYMTBFCYPM-UHFFFAOYSA-N
XLogP3.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 90489229
2-(7-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-N-(3,4-dimethylphenyl)acetamide
CID 50806706
[2-(3-methylsulfanylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7862173
N-(3-ethylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881642
N-(3-methylsulfanylphenyl)-2-sulfanylacetamide
CID 54336720
N-(3-methylsulfanylphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 6460021
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
CID 163338819
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40505300
2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 45495296
2-(4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl)-N-phenylacetamide
CID 162787462
2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 8583796
N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058981

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide (CID 50833895) is N-(3-methylsulfanylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide is CSc1cccc(NC(=O)CC2COc3ccccc3NC2=O)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide?
The InChIKey is MADKTYMTBFCYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-24-14-6-4-5-13(10-14)19-17(21)9-12-11-23-16-8-3-2-7-15(16)20-18(12)22/h2-8,10,12H,9,11H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-(3-methylsulfanylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide?
N-(3-methylsulfanylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide has a molecular weight of 342.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide is sourced from PubChem (CID 50833895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).