bis((E)-but-2-enedioic acid);1-methyl-4-(3-phenyl-1-thiophen-2-ylpropyl)piperazine

C26H32N2O8S — CID 6445714

IUPACbis((E)-but-2-enedioic acid);1-methyl-4-(3-phenyl-1-thiophen-2-ylpropyl)piperazine
SMILESCN1CCN(C(CCc2ccccc2)c2cccs2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H24N2S.2C4H4O4/c1-19-11-13-20(14-12-19)17(18-8-5-15-21-18)10-9-16-6-3-2-4-7-16;2*5-3(6)1-2-4(7)8/h2-8,15,17H,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyDSBZQOCKFGLJFS-LVEZLNDCSA-N
MW532.62 g/mol
LogP3.09
Rot. Bonds9

About bis((E)-but-2-enedioic acid);1-methyl-4-(3-phenyl-1-thiophen-2-ylpropyl)piperazine

bis((E)-but-2-enedioic acid);1-methyl-4-(3-phenyl-1-thiophen-2-ylpropyl)piperazine (PubChem CID 6445714) has the molecular formula C26H32N2O8S and a molecular weight of 532.62 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);1-methyl-4-(3-phenyl-1-thiophen-2-ylpropyl)piperazine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);1-methyl-4-(3-phenyl-1-thiophen-2-ylpropyl)piperazine
PubChem CID6445714
Molecular FormulaC26H32N2O8S
Molecular Weight532.62 g/mol
Exact Mass532.19
IUPAC Namebis((E)-but-2-enedioic acid);1-methyl-4-(3-phenyl-1-thiophen-2-ylpropyl)piperazine
SMILESCN1CCN(C(CCc2ccccc2)c2cccs2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H24N2S.2C4H4O4/c1-19-11-13-20(14-12-19)17(18-8-5-15-21-18)10-9-16-6-3-2-4-7-16;2*5-3(6)1-2-4(7)8/h2-8,15,17H,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyDSBZQOCKFGLJFS-LVEZLNDCSA-N
XLogP3.09
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Pizotifen Maleate
CID 11718531
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
Piperazine, 1-(4,5-dihydrothieno(2,3-b)(1)benzothiepin-4-yl)-4-methyl-, maleate (1:1)
CID 6444731
Thieno(3,2-c)pyridine, 4,5,6,7-tetrahydro-5-((2-fluorophenyl)methyl)-, (Z)-2-butenedioate (1:1)
CID 6446145
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 6437339
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-ethyl-, maleate (1:1)
CID 6444463
Piperazine, 1-(4,9-dihydrothieno(2,3-c)(2)benzothiepin-4-yl)-4-methyl-, maleate (1:1)
CID 6444663
Meperathiepin dimaleate
CID 6444724
1-Piperazinepropanol, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, acetate (ester), maleate (1:2)
CID 6444757
Piperazine, 1-(10,11-dihydro-11-methyldibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 6444762
Piperidine, 1-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)-, maleate (1:1)
CID 6445098
Piperazine, 1-methyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)-, maleate (1:2)
CID 6445100

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);1-methyl-4-(3-phenyl-1-thiophen-2-ylpropyl)piperazine?
The IUPAC name of bis((E)-but-2-enedioic acid);1-methyl-4-(3-phenyl-1-thiophen-2-ylpropyl)piperazine (CID 6445714) is bis((E)-but-2-enedioic acid);1-methyl-4-(3-phenyl-1-thiophen-2-ylpropyl)piperazine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);1-methyl-4-(3-phenyl-1-thiophen-2-ylpropyl)piperazine?
The canonical SMILES for bis((E)-but-2-enedioic acid);1-methyl-4-(3-phenyl-1-thiophen-2-ylpropyl)piperazine is CN1CCN(C(CCc2ccccc2)c2cccs2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);1-methyl-4-(3-phenyl-1-thiophen-2-ylpropyl)piperazine?
The InChIKey is DSBZQOCKFGLJFS-LVEZLNDCSA-N. The full InChI is InChI=1S/C18H24N2S.2C4H4O4/c1-19-11-13-20(14-12-19)17(18-8-5-15-21-18)10-9-16-6-3-2-4-7-16;2*5-3(6)1-2-4(7)8/h2-8,15,17H,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);1-methyl-4-(3-phenyl-1-thiophen-2-ylpropyl)piperazine?
bis((E)-but-2-enedioic acid);1-methyl-4-(3-phenyl-1-thiophen-2-ylpropyl)piperazine has a molecular weight of 532.62 g/mol, XLogP of 3.09, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);1-methyl-4-(3-phenyl-1-thiophen-2-ylpropyl)piperazine is sourced from PubChem (CID 6445714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).