2-(thiane-4-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one

C19H24N2O2S — CID 14547378

IUPAC2-(thiane-4-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
SMILESO=C(C1CCSCC1)N1CC(=O)N2CCCc3ccccc3C2C1
InChIInChI=1S/C19H24N2O2S/c22-18-13-20(19(23)15-7-10-24-11-8-15)12-17-16-6-2-1-4-14(16)5-3-9-21(17)18/h1-2,4,6,15,17H,3,5,7-13H2
InChIKeyWZJYHSRYUFDPOX-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.49
Rot. Bonds1

About 2-(thiane-4-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one

2-(thiane-4-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one (PubChem CID 14547378) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-(thiane-4-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one.

Molecular Properties

Compound Name2-(thiane-4-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
PubChem CID14547378
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name2-(thiane-4-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
SMILESO=C(C1CCSCC1)N1CC(=O)N2CCCc3ccccc3C2C1
InChIInChI=1S/C19H24N2O2S/c22-18-13-20(19(23)15-7-10-24-11-8-15)12-17-16-6-2-1-4-14(16)5-3-9-21(17)18/h1-2,4,6,15,17H,3,5,7-13H2
InChIKeyWZJYHSRYUFDPOX-UHFFFAOYSA-N
XLogP2.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(thiane-4-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one with MolForge

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Related Compounds

Epsiprantel
CID 72026
(4S,12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione
CID 12767335
(4R,12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione
CID 12767336
(12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione
CID 12767337
(1,4)Diazepino(7,1-a)isoquinolin-5(2H)-one, 1,3,4,7,8,12b-hexahydro-3-(cyclohexylcarbonyl)-
CID 604360
N-benzyl-3-methyl-4-(2-methylbutyl)-5-oxothiomorpholine-3-carboxamide
CID 53383064
2-(Cyclopentanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 14547373
2-(Cycloheptanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 14547374
2-(Cyclohexene-1-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 14547375
2-(Cyclohex-3-ene-1-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 14547376
2-(Cyclohexylcarbonyl)-4-thioxo-1,2,3,4,6,7,8,12b-octahydropyrazino[2,1-a][2]benzazepine
CID 14547401
2-(Cyclohexylthiocarbonyl)-4-oxo-1,2,3,4,6,7,8,12b-octahydropyrazino[2,1-a][2]benzazepine
CID 14547402

Frequently Asked Questions

What is the IUPAC name of 2-(thiane-4-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The IUPAC name of 2-(thiane-4-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one (CID 14547378) is 2-(thiane-4-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one.
What is the SMILES notation for 2-(thiane-4-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The canonical SMILES for 2-(thiane-4-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one is O=C(C1CCSCC1)N1CC(=O)N2CCCc3ccccc3C2C1.
What is the InChIKey of 2-(thiane-4-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The InChIKey is WZJYHSRYUFDPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c22-18-13-20(19(23)15-7-10-24-11-8-15)12-17-16-6-2-1-4-14(16)5-3-9-21(17)18/h1-2,4,6,15,17H,3,5,7-13H2.
What are the key properties of 2-(thiane-4-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
2-(thiane-4-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one has a molecular weight of 344.48 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiane-4-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one is sourced from PubChem (CID 14547378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).