bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine

C28H30F3N3O8S — CID 10175468

IUPACbis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine
SMILESFC(F)(F)c1ccc2c(c1)N(CCCN1CCNCC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H22F3N3S.2C4H4O4/c21-20(22,23)15-6-7-19-17(14-15)26(16-4-1-2-5-18(16)27-19)11-3-10-25-12-8-24-9-13-25;2*5-3(6)1-2-4(7)8/h1-2,4-7,14,24H,3,8-13H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyFUTUOIVJDAELFW-SPIKMXEPSA-N
MW625.62 g/mol
LogP4.03
Rot. Bonds8

About bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine

bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine (PubChem CID 10175468) has the molecular formula C28H30F3N3O8S and a molecular weight of 625.62 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine
PubChem CID10175468
Molecular FormulaC28H30F3N3O8S
Molecular Weight625.62 g/mol
Exact Mass625.17
IUPAC Namebis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine
SMILESFC(F)(F)c1ccc2c(c1)N(CCCN1CCNCC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H22F3N3S.2C4H4O4/c21-20(22,23)15-6-7-19-17(14-15)26(16-4-1-2-5-18(16)27-19)11-3-10-25-12-8-24-9-13-25;2*5-3(6)1-2-4(7)8/h1-2,4-7,14,24H,3,8-13H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyFUTUOIVJDAELFW-SPIKMXEPSA-N
XLogP4.03
TPSA167.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.62
LogP ≤ 54.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 6504828
(E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine
CID 10343938
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
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
(Z)-but-2-ene;2-phenyl-1-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanone
CID 142888729
10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 135251829
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
1-methylpiperazine;10-propyl-2-(trifluoromethyl)phenothiazine
CID 143153499
10-(3-piperazin-1-ylpropyl)phenothiazine-2-carboxamide
CID 25008399
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol
CID 162578071

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine?
The IUPAC name of bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine (CID 10175468) is bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine?
The canonical SMILES for bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine is FC(F)(F)c1ccc2c(c1)N(CCCN1CCNCC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine?
The InChIKey is FUTUOIVJDAELFW-SPIKMXEPSA-N. The full InChI is InChI=1S/C20H22F3N3S.2C4H4O4/c21-20(22,23)15-6-7-19-17(14-15)26(16-4-1-2-5-18(16)27-19)11-3-10-25-12-8-24-9-13-25;2*5-3(6)1-2-4(7)8/h1-2,4-7,14,24H,3,8-13H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine?
bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine has a molecular weight of 625.62 g/mol, XLogP of 4.03, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine is sourced from PubChem (CID 10175468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).