bis((Z)-but-2-enedioate);2-chloro-10-[3-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)propyl]phenothiazine

C27H26ClN3O8S-4 — CID 163285346

IUPACbis((Z)-but-2-enedioate);2-chloro-10-[3-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)propyl]phenothiazine
SMILESO=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(CCCN2c3ccccc3Sc3ccc(Cl)cc32)C1([2H])[2H]
InChIInChI=1S/C19H22ClN3S.2C4H4O4/c20-15-6-7-19-17(14-15)23(16-4-1-2-5-18(16)24-19)11-3-10-22-12-8-21-9-13-22;2*5-3(6)1-2-4(7)8/h1-2,4-7,14,21H,3,8-13H2;2*1-2H,(H,5,6)(H,7,8)/p-4/b;2*2-1-/i8D2,9D2,12D2,13D2;;
InChIKeyBOYXFQZDWKVQDB-CNYBBGJVSA-J
MW596.09 g/mol
LogP-1.68
Rot. Bonds8

About bis((Z)-but-2-enedioate);2-chloro-10-[3-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)propyl]phenothiazine

bis((Z)-but-2-enedioate);2-chloro-10-[3-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)propyl]phenothiazine (PubChem CID 163285346) has the molecular formula C27H26ClN3O8S-4 and a molecular weight of 596.09 g/mol. Its IUPAC name is bis((Z)-but-2-enedioate);2-chloro-10-[3-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)propyl]phenothiazine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioate);2-chloro-10-[3-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)propyl]phenothiazine
PubChem CID163285346
Molecular FormulaC27H26ClN3O8S-4
Molecular Weight596.09 g/mol
Exact Mass595.17
IUPAC Namebis((Z)-but-2-enedioate);2-chloro-10-[3-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)propyl]phenothiazine
SMILESO=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(CCCN2c3ccccc3Sc3ccc(Cl)cc32)C1([2H])[2H]
InChIInChI=1S/C19H22ClN3S.2C4H4O4/c20-15-6-7-19-17(14-15)23(16-4-1-2-5-18(16)24-19)11-3-10-22-12-8-21-9-13-22;2*5-3(6)1-2-4(7)8/h1-2,4-7,14,21H,3,8-13H2;2*1-2H,(H,5,6)(H,7,8)/p-4/b;2*2-1-/i8D2,9D2,12D2,13D2;;
InChIKeyBOYXFQZDWKVQDB-CNYBBGJVSA-J
XLogP-1.68
TPSA179.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.09
LogP ≤ 5-1.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
2-chloro-10-(3-piperazin-1-ylpropyl)phenothiazine;hydrochloride
CID 178190515
1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 23622737
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;pentanoate
CID 131740566
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine
CID 18787839
(Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide
CID 131667596
2-chloro-10-[3-(4-methylpiperidin-1-yl)propyl]phenothiazine
CID 91189006
2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine
CID 135251831
1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea
CID 57394228
2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate
CID 130177451
2-(2-chlorophenothiazin-10-yl)ethanamine
CID 71258304
2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
CID 135251804

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioate);2-chloro-10-[3-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)propyl]phenothiazine?
The IUPAC name of bis((Z)-but-2-enedioate);2-chloro-10-[3-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)propyl]phenothiazine (CID 163285346) is bis((Z)-but-2-enedioate);2-chloro-10-[3-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)propyl]phenothiazine.
What is the SMILES notation for bis((Z)-but-2-enedioate);2-chloro-10-[3-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)propyl]phenothiazine?
The canonical SMILES for bis((Z)-but-2-enedioate);2-chloro-10-[3-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)propyl]phenothiazine is O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(CCCN2c3ccccc3Sc3ccc(Cl)cc32)C1([2H])[2H].
What is the InChIKey of bis((Z)-but-2-enedioate);2-chloro-10-[3-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)propyl]phenothiazine?
The InChIKey is BOYXFQZDWKVQDB-CNYBBGJVSA-J. The full InChI is InChI=1S/C19H22ClN3S.2C4H4O4/c20-15-6-7-19-17(14-15)23(16-4-1-2-5-18(16)24-19)11-3-10-22-12-8-21-9-13-22;2*5-3(6)1-2-4(7)8/h1-2,4-7,14,21H,3,8-13H2;2*1-2H,(H,5,6)(H,7,8)/p-4/b;2*2-1-/i8D2,9D2,12D2,13D2;;.
What are the key properties of bis((Z)-but-2-enedioate);2-chloro-10-[3-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)propyl]phenothiazine?
bis((Z)-but-2-enedioate);2-chloro-10-[3-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)propyl]phenothiazine has a molecular weight of 596.09 g/mol, XLogP of -1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioate);2-chloro-10-[3-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)propyl]phenothiazine is sourced from PubChem (CID 163285346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).