bis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone

C31H37N3O10S — CID 5281082

IUPACbis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H29N3O2S.2C4H4O4/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27;2*5-3(6)1-2-4(7)8/h2-3,5-8,17,27H,4,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyNUKVZKPNSKJGBK-SPIKMXEPSA-N
MW643.72 g/mol
LogP2.92
Rot. Bonds11

About bis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone

bis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone (PubChem CID 5281082) has the molecular formula C31H37N3O10S and a molecular weight of 643.72 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone
PubChem CID5281082
Molecular FormulaC31H37N3O10S
Molecular Weight643.72 g/mol
Exact Mass643.22
IUPAC Namebis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H29N3O2S.2C4H4O4/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27;2*5-3(6)1-2-4(7)8/h2-3,5-8,17,27H,4,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyNUKVZKPNSKJGBK-SPIKMXEPSA-N
XLogP2.92
TPSA196.22 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.72
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Propiomazine
CID 4940
Piperacetazine
CID 19675
Acepromazine
CID 6077
Butaperazine
CID 12598
Aceprometazine
CID 26035
Carphenazine
CID 18104
Acetophenazine
CID 17676
Acepromazine Maleate
CID 6420038
Propionylpromazine
CID 24352
Propiomazine Hydrochloride
CID 71802
Carphenazine Maleate
CID 6433356
Propiopromazine Hydrochloride
CID 24351

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone?
The IUPAC name of bis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone (CID 5281082) is bis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone?
The canonical SMILES for bis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone is CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)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);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone?
The InChIKey is NUKVZKPNSKJGBK-SPIKMXEPSA-N. The full InChI is InChI=1S/C23H29N3O2S.2C4H4O4/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27;2*5-3(6)1-2-4(7)8/h2-3,5-8,17,27H,4,9-16H2,1H3;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);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone?
bis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone has a molecular weight of 643.72 g/mol, XLogP of 2.92, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone is sourced from PubChem (CID 5281082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).