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

C22H26N2O4S — CID 15945681

IUPAC(Z)-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-BTJKTKAUSA-N
MW414.53 g/mol
LogP3.30
Rot. Bonds6

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

(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine (PubChem CID 15945681) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
PubChem CID15945681
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(Z)-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-BTJKTKAUSA-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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Related Compounds

but-2-enedioic acid;1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine
CID 57352299
2-(4-methylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)ethanone
CID 51057854
(E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride
CID 44819902
(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone
CID 827133
1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid
CID 20840171
1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine;(Z)-but-2-enedioic acid
CID 20841457
1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid
CID 20840153
2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
CID 117469358
4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-but-2-enedioic acid
CID 127021148
3-amino-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
CID 117444735
sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 139934477
2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride
CID 44723853

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine (CID 15945681) is (Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine?
The canonical SMILES for (Z)-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 (Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine?
The InChIKey is GNGROTDIVYNGCU-BTJKTKAUSA-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 (Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine?
(Z)-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 (Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine is sourced from PubChem (CID 15945681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).