bis(but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine

C29H34F3N3O8S — CID 134688224

IUPACbis(but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine
SMILESCN1CCN(CCCN2c3ccccc3SC3C=CC(C(F)(F)F)=CC32)CC1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C21H26F3N3S.2C4H4O4/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15,18,20H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)
InChIKeyPTUDKEZAGXSBFX-UHFFFAOYSA-N
MW641.67 g/mol
LogP3.46
Rot. Bonds8

About bis(but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine

bis(but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine (PubChem CID 134688224) has the molecular formula C29H34F3N3O8S and a molecular weight of 641.67 g/mol. Its IUPAC name is bis(but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine.

Molecular Properties

Compound Namebis(but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine
PubChem CID134688224
Molecular FormulaC29H34F3N3O8S
Molecular Weight641.67 g/mol
Exact Mass641.20
IUPAC Namebis(but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine
SMILESCN1CCN(CCCN2c3ccccc3SC3C=CC(C(F)(F)F)=CC32)CC1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C21H26F3N3S.2C4H4O4/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15,18,20H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)
InChIKeyPTUDKEZAGXSBFX-UHFFFAOYSA-N
XLogP3.46
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.67
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

10-[3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine
CID 153369925
(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 6504828
bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine
CID 25111222
bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
CID 25111881
bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
bis((Z)-but-2-enedioic acid);1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone
CID 24839879
(E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one
CID 18177389
3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid
CID 59928109
bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine
CID 10175468
bis((Z)-but-2-enedioic acid);3-butoxy-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine
CID 25111329
3-azido-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine;(E)-but-2-enedioic acid
CID 6477889
(E)-but-2-enedioic acid;1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone
CID 6433445

Frequently Asked Questions

What is the IUPAC name of bis(but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine?
The IUPAC name of bis(but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine (CID 134688224) is bis(but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine.
What is the SMILES notation for bis(but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine?
The canonical SMILES for bis(but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine is CN1CCN(CCCN2c3ccccc3SC3C=CC(C(F)(F)F)=CC32)CC1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of bis(but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine?
The InChIKey is PTUDKEZAGXSBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3S.2C4H4O4/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15,18,20H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8).
What are the key properties of bis(but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine?
bis(but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine has a molecular weight of 641.67 g/mol, XLogP of 3.46, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine is sourced from PubChem (CID 134688224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).