cyclohexyl-(4-sulfanylidene-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-2-yl)methanone

C20H26N2OS — CID 14547401

IUPACcyclohexyl-(4-sulfanylidene-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-2-yl)methanone
SMILESO=C(C1CCCCC1)N1CC(=S)N2CCCc3ccccc3C2C1
InChIInChI=1S/C20H26N2OS/c23-20(16-8-2-1-3-9-16)21-13-18-17-11-5-4-7-15(17)10-6-12-22(18)19(24)14-21/h4-5,7,11,16,18H,1-3,6,8-10,12-14H2
InChIKeyBNCIFJVZVIWSRW-UHFFFAOYSA-N
MW342.51 g/mol
LogP3.73
Rot. Bonds1

About cyclohexyl-(4-sulfanylidene-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-2-yl)methanone

cyclohexyl-(4-sulfanylidene-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-2-yl)methanone (PubChem CID 14547401) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is cyclohexyl-(4-sulfanylidene-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-2-yl)methanone.

Molecular Properties

Compound Namecyclohexyl-(4-sulfanylidene-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-2-yl)methanone
PubChem CID14547401
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Namecyclohexyl-(4-sulfanylidene-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-2-yl)methanone
SMILESO=C(C1CCCCC1)N1CC(=S)N2CCCc3ccccc3C2C1
InChIInChI=1S/C20H26N2OS/c23-20(16-8-2-1-3-9-16)21-13-18-17-11-5-4-7-15(17)10-6-12-22(18)19(24)14-21/h4-5,7,11,16,18H,1-3,6,8-10,12-14H2
InChIKeyBNCIFJVZVIWSRW-UHFFFAOYSA-N
XLogP3.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(4-sulfanylidene-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-2-yl)methanone?
The IUPAC name of cyclohexyl-(4-sulfanylidene-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-2-yl)methanone (CID 14547401) is cyclohexyl-(4-sulfanylidene-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-2-yl)methanone.
What is the SMILES notation for cyclohexyl-(4-sulfanylidene-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-2-yl)methanone?
The canonical SMILES for cyclohexyl-(4-sulfanylidene-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-2-yl)methanone is O=C(C1CCCCC1)N1CC(=S)N2CCCc3ccccc3C2C1.
What is the InChIKey of cyclohexyl-(4-sulfanylidene-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-2-yl)methanone?
The InChIKey is BNCIFJVZVIWSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c23-20(16-8-2-1-3-9-16)21-13-18-17-11-5-4-7-15(17)10-6-12-22(18)19(24)14-21/h4-5,7,11,16,18H,1-3,6,8-10,12-14H2.
What are the key properties of cyclohexyl-(4-sulfanylidene-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-2-yl)methanone?
cyclohexyl-(4-sulfanylidene-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-2-yl)methanone has a molecular weight of 342.51 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(4-sulfanylidene-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-2-yl)methanone is sourced from PubChem (CID 14547401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).