N,N-diethyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline

C21H23N5OS — CID 6404762

IUPACN,N-diethyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
SMILESCCN(CC)c1ccc([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc1
InChIInChI=1S/C21H23N5OS/c1-4-26(5-2)15-12-10-14(11-13-15)19-22-17-9-7-6-8-16(17)18-20(27-19)23-21(28-3)25-24-18/h6-13,19,22H,4-5H2,1-3H3/t19-/m1/s1
InChIKeyPBBQXLZGOFZIOY-LJQANCHMSA-N
MW393.52 g/mol
LogP4.61
Rot. Bonds5

About N,N-diethyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline

N,N-diethyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline (PubChem CID 6404762) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is N,N-diethyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
PubChem CID6404762
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC NameN,N-diethyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
SMILESCCN(CC)c1ccc([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc1
InChIInChI=1S/C21H23N5OS/c1-4-26(5-2)15-12-10-14(11-13-15)19-22-17-9-7-6-8-16(17)18-20(27-19)23-21(28-3)25-24-18/h6-13,19,22H,4-5H2,1-3H3/t19-/m1/s1
InChIKeyPBBQXLZGOFZIOY-LJQANCHMSA-N
XLogP4.61
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,N-diethyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline with MolForge

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Related Compounds

N,N-diethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 6405984
N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 7348926
4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline
CID 6406095
6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856252
(6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401859
3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856133
6-(4-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2858962
(6S)-3-ethylsulfanyl-6-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403848
N,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 6405990
(6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403857
(6S)-3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405814
(6S)-3-methylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401196

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline?
The IUPAC name of N,N-diethyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline (CID 6404762) is N,N-diethyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline?
The canonical SMILES for N,N-diethyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline is CCN(CC)c1ccc([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc1.
What is the InChIKey of N,N-diethyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline?
The InChIKey is PBBQXLZGOFZIOY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-4-26(5-2)15-12-10-14(11-13-15)19-22-17-9-7-6-8-16(17)18-20(27-19)23-21(28-3)25-24-18/h6-13,19,22H,4-5H2,1-3H3/t19-/m1/s1.
What are the key properties of N,N-diethyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline?
N,N-diethyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline has a molecular weight of 393.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline is sourced from PubChem (CID 6404762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).