N-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide

C20H22N2O2S — CID 46276082

IUPACN-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
SMILESCSc1ccc(CNC(=O)CN2C(=O)CCCc3ccccc32)cc1
InChIInChI=1S/C20H22N2O2S/c1-25-17-11-9-15(10-12-17)13-21-19(23)14-22-18-7-3-2-5-16(18)6-4-8-20(22)24/h2-3,5,7,9-12H,4,6,8,13-14H2,1H3,(H,21,23)
InChIKeySLWMELZZSKHSJV-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.39
Rot. Bonds5

About N-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide

N-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide (PubChem CID 46276082) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
PubChem CID46276082
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
SMILESCSc1ccc(CNC(=O)CN2C(=O)CCCc3ccccc32)cc1
InChIInChI=1S/C20H22N2O2S/c1-25-17-11-9-15(10-12-17)13-21-19(23)14-22-18-7-3-2-5-16(18)6-4-8-20(22)24/h2-3,5,7,9-12H,4,6,8,13-14H2,1H3,(H,21,23)
InChIKeySLWMELZZSKHSJV-UHFFFAOYSA-N
XLogP3.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 46276056
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-prop-2-enylacetamide
CID 100831100
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 100831147
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 50758027
N-[(1R,2R)-2-methylcyclopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 95702472
N-[3-(2-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 100831161
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-(1-phenylethyl)acetamide
CID 50758002
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 92742582
N-(3-methylsulfanylphenyl)-2-(2-oxo-3,4-dihydroquinolin-1-yl)acetamide
CID 22548644
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 46276063
N-benzyl-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122364
tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate
CID 143520690

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide (CID 46276082) is N-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide is CSc1ccc(CNC(=O)CN2C(=O)CCCc3ccccc32)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
The InChIKey is SLWMELZZSKHSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-25-17-11-9-15(10-12-17)13-21-19(23)14-22-18-7-3-2-5-16(18)6-4-8-20(22)24/h2-3,5,7,9-12H,4,6,8,13-14H2,1H3,(H,21,23).
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
N-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide has a molecular weight of 354.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide is sourced from PubChem (CID 46276082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).