2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

C25H27F3N2OS2 — CID 10255103

IUPAC2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESO=C(CSC[C@@H]1CCCN2CCCC[C@H]12)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C25H27F3N2OS2/c26-25(27,28)18-10-11-23-21(14-18)30(20-8-1-2-9-22(20)33-23)24(31)16-32-15-17-6-5-13-29-12-4-3-7-19(17)29/h1-2,8-11,14,17,19H,3-7,12-13,15-16H2/t17-,19+/m0/s1
InChIKeyTZAHWEACXUCREL-PKOBYXMFSA-N
MW492.63 g/mol
LogP6.83
Rot. Bonds4

About 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (PubChem CID 10255103) has the molecular formula C25H27F3N2OS2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.

Molecular Properties

Compound Name2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
PubChem CID10255103
Molecular FormulaC25H27F3N2OS2
Molecular Weight492.63 g/mol
Exact Mass492.15
IUPAC Name2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESO=C(CSC[C@@H]1CCCN2CCCC[C@H]12)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C25H27F3N2OS2/c26-25(27,28)18-10-11-23-21(14-18)30(20-8-1-2-9-22(20)33-23)24(31)16-32-15-17-6-5-13-29-12-4-3-7-19(17)29/h1-2,8-11,14,17,19H,3-7,12-13,15-16H2/t17-,19+/m0/s1
InChIKeyTZAHWEACXUCREL-PKOBYXMFSA-N
XLogP6.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone with MolForge

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Related Compounds

2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-phenothiazin-10-ylethanone
CID 54587102
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one
CID 3625600
2-(4-hydroxypiperidin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 1114039
2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 5181005
3-amino-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;hydrochloride
CID 146050838
1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one
CID 154359839
2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 3135459
2-morpholin-4-ium-4-yl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone chloride
CID 43834407
3-(4-methylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;dihydrochloride
CID 2834211
[2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate
CID 90480433
2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone;dihydrochloride
CID 126477532
3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one
CID 2857001

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The IUPAC name of 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (CID 10255103) is 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.
What is the SMILES notation for 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The canonical SMILES for 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is O=C(CSC[C@@H]1CCCN2CCCC[C@H]12)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The InChIKey is TZAHWEACXUCREL-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H27F3N2OS2/c26-25(27,28)18-10-11-23-21(14-18)30(20-8-1-2-9-22(20)33-23)24(31)16-32-15-17-6-5-13-29-12-4-3-7-19(17)29/h1-2,8-11,14,17,19H,3-7,12-13,15-16H2/t17-,19+/m0/s1.
What are the key properties of 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone has a molecular weight of 492.63 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is sourced from PubChem (CID 10255103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).