(Z)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide

C26H32N2O4S — CID 23723099

IUPAC(Z)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide
SMILESCCC(=S)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H28N2S.C4H4O4/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;5-3(6)1-2-4(7)8/h3-12,21H,2,13-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVEBURELTIZVSQL-BTJKTKAUSA-N
MW468.62 g/mol
LogP4.65
Rot. Bonds8

About (Z)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide

(Z)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide (PubChem CID 23723099) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide
PubChem CID23723099
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Name(Z)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide
SMILESCCC(=S)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H28N2S.C4H4O4/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;5-3(6)1-2-4(7)8/h3-12,21H,2,13-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVEBURELTIZVSQL-BTJKTKAUSA-N
XLogP4.65
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide?
The IUPAC name of (Z)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide (CID 23723099) is (Z)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide?
The canonical SMILES for (Z)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide is CCC(=S)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide?
The InChIKey is VEBURELTIZVSQL-BTJKTKAUSA-N. The full InChI is InChI=1S/C22H28N2S.C4H4O4/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;5-3(6)1-2-4(7)8/h3-12,21H,2,13-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide?
(Z)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide has a molecular weight of 468.62 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide is sourced from PubChem (CID 23723099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).