4-[2-(dimethylamino)ethyl]-2-methyl-3,4-dihydropyrido[3,2-g][1,4]benzoxazepine-1-thione

C17H21N3OS — CID 21271610

IUPAC4-[2-(dimethylamino)ethyl]-2-methyl-3,4-dihydropyrido[3,2-g][1,4]benzoxazepine-1-thione
SMILESCN(C)CCC1CN(C)C(=S)c2c(ccc3ncccc23)O1
InChIInChI=1S/C17H21N3OS/c1-19(2)10-8-12-11-20(3)17(22)16-13-5-4-9-18-14(13)6-7-15(16)21-12/h4-7,9,12H,8,10-11H2,1-3H3
InChIKeyRRGXCFRIJDEENX-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.55
Rot. Bonds3

About 4-[2-(dimethylamino)ethyl]-2-methyl-3,4-dihydropyrido[3,2-g][1,4]benzoxazepine-1-thione

4-[2-(dimethylamino)ethyl]-2-methyl-3,4-dihydropyrido[3,2-g][1,4]benzoxazepine-1-thione (PubChem CID 21271610) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-2-methyl-3,4-dihydropyrido[3,2-g][1,4]benzoxazepine-1-thione.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-2-methyl-3,4-dihydropyrido[3,2-g][1,4]benzoxazepine-1-thione
PubChem CID21271610
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name4-[2-(dimethylamino)ethyl]-2-methyl-3,4-dihydropyrido[3,2-g][1,4]benzoxazepine-1-thione
SMILESCN(C)CCC1CN(C)C(=S)c2c(ccc3ncccc23)O1
InChIInChI=1S/C17H21N3OS/c1-19(2)10-8-12-11-20(3)17(22)16-13-5-4-9-18-14(13)6-7-15(16)21-12/h4-7,9,12H,8,10-11H2,1-3H3
InChIKeyRRGXCFRIJDEENX-UHFFFAOYSA-N
XLogP2.55
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)ethyl]-4,10-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepine-5-thione
CID 21271458
2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[4,3-h][1,4]benzoxazepin-5-one
CID 21271450
4-benzyl-2-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepine-5-thione
CID 88600958
N,N,N'-trimethyl-N'-[(6-methylquinolin-5-yl)methyl]propane-1,3-diamine
CID 91769249
2-(2,3-dihydropyrido[3,2-f][1,4]oxazepin-2-yl)-N,N-dimethylethanamine
CID 70352462
(2S)-2-methyl-1,2-dihydrofuro[3,2-f]quinoline
CID 97036783
2-[2-[2-(dimethylamino)ethyl]morpholin-4-yl]pyridine-3-carbonitrile
CID 56869919
7-chloro-2-[2-(dimethylamino)ethyl]-4,8-dimethyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid
CID 14098494
N',N'-dimethyl-1-quinolin-5-ylpropane-1,3-diamine
CID 113291189
but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-propan-2-yl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 70352979
6-methyl-5-[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl]quinoline
CID 56870582
2-(2-chloroethyl)-4,7-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepin-5-one
CID 21271522

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-2-methyl-3,4-dihydropyrido[3,2-g][1,4]benzoxazepine-1-thione?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-2-methyl-3,4-dihydropyrido[3,2-g][1,4]benzoxazepine-1-thione (CID 21271610) is 4-[2-(dimethylamino)ethyl]-2-methyl-3,4-dihydropyrido[3,2-g][1,4]benzoxazepine-1-thione.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-2-methyl-3,4-dihydropyrido[3,2-g][1,4]benzoxazepine-1-thione?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-2-methyl-3,4-dihydropyrido[3,2-g][1,4]benzoxazepine-1-thione is CN(C)CCC1CN(C)C(=S)c2c(ccc3ncccc23)O1.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-2-methyl-3,4-dihydropyrido[3,2-g][1,4]benzoxazepine-1-thione?
The InChIKey is RRGXCFRIJDEENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-19(2)10-8-12-11-20(3)17(22)16-13-5-4-9-18-14(13)6-7-15(16)21-12/h4-7,9,12H,8,10-11H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)ethyl]-2-methyl-3,4-dihydropyrido[3,2-g][1,4]benzoxazepine-1-thione?
4-[2-(dimethylamino)ethyl]-2-methyl-3,4-dihydropyrido[3,2-g][1,4]benzoxazepine-1-thione has a molecular weight of 315.44 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-2-methyl-3,4-dihydropyrido[3,2-g][1,4]benzoxazepine-1-thione is sourced from PubChem (CID 21271610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).