2-[1-oxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanol

C22H26F3N3O3S — CID 169440664

IUPAC2-[1-oxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanol
SMILESO=S1c2ccccc2N(CCCN2CC[N+]([O-])(CCO)CC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H26F3N3O3S/c23-22(24,25)17-6-7-21-19(16-17)27(18-4-1-2-5-20(18)32(21)31)9-3-8-26-10-12-28(30,13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
InChIKeyGOEZDFPKTBZVIW-UHFFFAOYSA-N
MW469.53 g/mol
LogP3.34
Rot. Bonds6

About 2-[1-oxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanol

2-[1-oxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanol (PubChem CID 169440664) has the molecular formula C22H26F3N3O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is 2-[1-oxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[1-oxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanol
PubChem CID169440664
Molecular FormulaC22H26F3N3O3S
Molecular Weight469.53 g/mol
Exact Mass469.16
IUPAC Name2-[1-oxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanol
SMILESO=S1c2ccccc2N(CCCN2CC[N+]([O-])(CCO)CC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H26F3N3O3S/c23-22(24,25)17-6-7-21-19(16-17)27(18-4-1-2-5-20(18)32(21)31)9-3-8-26-10-12-28(30,13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
InChIKeyGOEZDFPKTBZVIW-UHFFFAOYSA-N
XLogP3.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[1,4-dioxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1,4-diium-1-yl]ethanol;dihydrochloride
CID 129318394
2-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
CID 71316896
2-[4-[(3E)-3-[10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
CID 154573268
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid
CID 139567033
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]ethanol
CID 129318553
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-methyl-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]oxane-2-carboxylic acid
CID 71752654
10-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)phenoxazine
CID 11559847
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 54603272
2-[4-[4-[3-(trifluoromethyl)-10H-phenazin-5-yl]butyl]piperazin-1-yl]ethyl propanoate
CID 142223979

Frequently Asked Questions

What is the IUPAC name of 2-[1-oxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanol?
The IUPAC name of 2-[1-oxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanol (CID 169440664) is 2-[1-oxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[1-oxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[1-oxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanol is O=S1c2ccccc2N(CCCN2CC[N+]([O-])(CCO)CC2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[1-oxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanol?
The InChIKey is GOEZDFPKTBZVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3S/c23-22(24,25)17-6-7-21-19(16-17)27(18-4-1-2-5-20(18)32(21)31)9-3-8-26-10-12-28(30,13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2.
What are the key properties of 2-[1-oxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanol?
2-[1-oxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanol has a molecular weight of 469.53 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanol is sourced from PubChem (CID 169440664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).