(E)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine

C22H26N2O4S — CID 6445590

IUPAC(E)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
SMILESCN1CCN(Cc2ccccc2Sc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H22N2S.C4H4O4/c1-19-11-13-20(14-12-19)15-16-7-5-6-10-18(16)21-17-8-3-2-4-9-17;5-3(6)1-2-4(7)8/h2-10H,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGNGROTDIVYNGCU-WLHGVMLRSA-N
MW414.53 g/mol
LogP3.30
Rot. Bonds6

About (E)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine

(E)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine (PubChem CID 6445590) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
PubChem CID6445590
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(E)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
SMILESCN1CCN(Cc2ccccc2Sc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H22N2S.C4H4O4/c1-19-11-13-20(14-12-19)15-16-7-5-6-10-18(16)21-17-8-3-2-4-9-17;5-3(6)1-2-4(7)8/h2-10H,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGNGROTDIVYNGCU-WLHGVMLRSA-N
XLogP3.30
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine (CID 6445590) is (E)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine is CN1CCN(Cc2ccccc2Sc2ccccc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine?
The InChIKey is GNGROTDIVYNGCU-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H22N2S.C4H4O4/c1-19-11-13-20(14-12-19)15-16-7-5-6-10-18(16)21-17-8-3-2-4-9-17;5-3(6)1-2-4(7)8/h2-10H,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine?
(E)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine has a molecular weight of 414.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine is sourced from PubChem (CID 6445590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).