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

C32H39N3O10S — CID 6433356

IUPACbis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one
SMILESCCC(=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/C24H31N3O2S.2C4H4O4/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28;2*5-3(6)1-2-4(7)8/h3-4,6-9,18,28H,2,5,10-17H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyTVPJGGZLZLUPOB-SPIKMXEPSA-N
MW657.74 g/mol
LogP3.31
Rot. Bonds12

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

bis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one (PubChem CID 6433356) has the molecular formula C32H39N3O10S and a molecular weight of 657.74 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]propan-1-one.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one
PubChem CID6433356
Molecular FormulaC32H39N3O10S
Molecular Weight657.74 g/mol
Exact Mass657.24
IUPAC Namebis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one
SMILESCCC(=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/C24H31N3O2S.2C4H4O4/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28;2*5-3(6)1-2-4(7)8/h3-4,6-9,18,28H,2,5,10-17H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyTVPJGGZLZLUPOB-SPIKMXEPSA-N
XLogP3.31
TPSA196.22 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.74
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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
Acetophenazine Maleate
CID 5281082
Propiomazine Hydrochloride
CID 71802
Propiomazine maleate
CID 5702109

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]propan-1-one?
The IUPAC name of bis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one (CID 6433356) is bis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one.
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]propan-1-one?
The canonical SMILES for bis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one is CCC(=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]propan-1-one?
The InChIKey is TVPJGGZLZLUPOB-SPIKMXEPSA-N. The full InChI is InChI=1S/C24H31N3O2S.2C4H4O4/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28;2*5-3(6)1-2-4(7)8/h3-4,6-9,18,28H,2,5,10-17H2,1H3;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]propan-1-one?
bis((Z)-but-2-enedioic acid);1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one has a molecular weight of 657.74 g/mol, XLogP of 3.31, 12 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]propan-1-one is sourced from PubChem (CID 6433356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).