4-benzyl-2-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepine-5-thione

C20H24N2OS — CID 88600958

IUPAC4-benzyl-2-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepine-5-thione
SMILESCN(C)CCC1CN(Cc2ccccc2)C(=S)c2ccccc2O1
InChIInChI=1S/C20H24N2OS/c1-21(2)13-12-17-15-22(14-16-8-4-3-5-9-16)20(24)18-10-6-7-11-19(18)23-17/h3-11,17H,12-15H2,1-2H3
InChIKeyHOMNDKDXWFXKSV-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.58
Rot. Bonds5

About 4-benzyl-2-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepine-5-thione

4-benzyl-2-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepine-5-thione (PubChem CID 88600958) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 4-benzyl-2-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepine-5-thione.

Molecular Properties

Compound Name4-benzyl-2-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepine-5-thione
PubChem CID88600958
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name4-benzyl-2-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepine-5-thione
SMILESCN(C)CCC1CN(Cc2ccccc2)C(=S)c2ccccc2O1
InChIInChI=1S/C20H24N2OS/c1-21(2)13-12-17-15-22(14-16-8-4-3-5-9-16)20(24)18-10-6-7-11-19(18)23-17/h3-11,17H,12-15H2,1-2H3
InChIKeyHOMNDKDXWFXKSV-UHFFFAOYSA-N
XLogP3.58
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 21271453
3-benzyl-5-ethyl-1,3-oxazolidin-2-one
CID 58532625
2-benzyl-2,3-dihydrochromen-4-one
CID 14773508
4-[2-(dimethylamino)ethyl]-2-methyl-3,4-dihydropyrido[3,2-g][1,4]benzoxazepine-1-thione
CID 21271610
3-benzyl-5-(2-chloropropyl)-1,3-oxazolidin-2-one
CID 161152450
(3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole
CID 13307148
2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanamine
CID 82112897
(2R)-4-benzyl-2-(bromomethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
CID 118187430
4-benzyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine
CID 13212017
[(2R)-4-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanol
CID 97238204
(2S)-2-(2-phenylethyl)-3,4-dihydro-2H-chromene
CID 162778630
2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[4,3-h][1,4]benzoxazepin-5-one
CID 21271450

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepine-5-thione?
The IUPAC name of 4-benzyl-2-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepine-5-thione (CID 88600958) is 4-benzyl-2-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepine-5-thione.
What is the SMILES notation for 4-benzyl-2-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepine-5-thione?
The canonical SMILES for 4-benzyl-2-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepine-5-thione is CN(C)CCC1CN(Cc2ccccc2)C(=S)c2ccccc2O1.
What is the InChIKey of 4-benzyl-2-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepine-5-thione?
The InChIKey is HOMNDKDXWFXKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-21(2)13-12-17-15-22(14-16-8-4-3-5-9-16)20(24)18-10-6-7-11-19(18)23-17/h3-11,17H,12-15H2,1-2H3.
What are the key properties of 4-benzyl-2-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepine-5-thione?
4-benzyl-2-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepine-5-thione has a molecular weight of 340.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepine-5-thione is sourced from PubChem (CID 88600958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).