N-methyl-N-[(4-phenylsulfanyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide

C19H22N2O2S — CID 144692524

IUPACN-methyl-N-[(4-phenylsulfanyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide
SMILESCC(=O)N(C)Cc1ccc2c(c1)CN(Sc1ccccc1)CCO2
InChIInChI=1S/C19H22N2O2S/c1-15(22)20(2)13-16-8-9-19-17(12-16)14-21(10-11-23-19)24-18-6-4-3-5-7-18/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyJPVSSMXSZNRWNP-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.57
Rot. Bonds4

About N-methyl-N-[(4-phenylsulfanyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide

N-methyl-N-[(4-phenylsulfanyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide (PubChem CID 144692524) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-methyl-N-[(4-phenylsulfanyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[(4-phenylsulfanyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide
PubChem CID144692524
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN-methyl-N-[(4-phenylsulfanyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide
SMILESCC(=O)N(C)Cc1ccc2c(c1)CN(Sc1ccccc1)CCO2
InChIInChI=1S/C19H22N2O2S/c1-15(22)20(2)13-16-8-9-19-17(12-16)14-21(10-11-23-19)24-18-6-4-3-5-7-18/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyJPVSSMXSZNRWNP-UHFFFAOYSA-N
XLogP3.57
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[[4-(2-phenylacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 90383719
N-[(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-N-methylacetamide
CID 90383735
7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 90383615
3-[7-[[acetyl(methyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]imino-2-methylsulfanylpent-4-enoic acid
CID 123363070
N-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide
CID 90383637
N-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide
CID 90383724
N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 50832826
2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methylacetamide
CID 115151665
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 115163484
N-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 50832967
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 115164320
N-[[4-[[acetyl(methyl)amino]methyl]phenyl]methyl]-N-methylacetamide
CID 20593123

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-phenylsulfanyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide?
The IUPAC name of N-methyl-N-[(4-phenylsulfanyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide (CID 144692524) is N-methyl-N-[(4-phenylsulfanyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide.
What is the SMILES notation for N-methyl-N-[(4-phenylsulfanyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide?
The canonical SMILES for N-methyl-N-[(4-phenylsulfanyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide is CC(=O)N(C)Cc1ccc2c(c1)CN(Sc1ccccc1)CCO2.
What is the InChIKey of N-methyl-N-[(4-phenylsulfanyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide?
The InChIKey is JPVSSMXSZNRWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-15(22)20(2)13-16-8-9-19-17(12-16)14-21(10-11-23-19)24-18-6-4-3-5-7-18/h3-9,12H,10-11,13-14H2,1-2H3.
What are the key properties of N-methyl-N-[(4-phenylsulfanyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide?
N-methyl-N-[(4-phenylsulfanyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide has a molecular weight of 342.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-phenylsulfanyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide is sourced from PubChem (CID 144692524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).