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

C26H32N2O5S — CID 3076327

IUPACbut-2-enedioic acid;2-methylsulfanyl-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
SMILESCSCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C22H28N2OS.C4H4O4/c1-26-18-22(25)24(20-10-6-3-7-11-20)21-13-16-23(17-14-21)15-12-19-8-4-2-5-9-19;5-3(6)1-2-4(7)8/h2-11,21H,12-18H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyDHOZPHJTPFNYMP-UHFFFAOYSA-N
MW484.62 g/mol
LogP3.80
Rot. Bonds9

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

but-2-enedioic acid;2-methylsulfanyl-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide (PubChem CID 3076327) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is but-2-enedioic acid;2-methylsulfanyl-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Namebut-2-enedioic acid;2-methylsulfanyl-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
PubChem CID3076327
Molecular FormulaC26H32N2O5S
Molecular Weight484.62 g/mol
Exact Mass484.20
IUPAC Namebut-2-enedioic acid;2-methylsulfanyl-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
SMILESCSCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C22H28N2OS.C4H4O4/c1-26-18-22(25)24(20-10-6-3-7-11-20)21-13-16-23(17-14-21)15-12-19-8-4-2-5-9-19;5-3(6)1-2-4(7)8/h2-11,21H,12-18H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyDHOZPHJTPFNYMP-UHFFFAOYSA-N
XLogP3.80
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.80
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;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 68613507
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345
(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide
CID 6449214
(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
CID 6445104
ethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 160668171
2-chloro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 10689652
N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 165365115
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide azide
CID 126650510
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide sulfate
CID 53341505
methyl (E)-4-oxo-4-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)but-2-enoate
CID 10834364
1,1-diethoxyethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 166758697
2-fluoro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 11631733

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-methylsulfanyl-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide?
The IUPAC name of but-2-enedioic acid;2-methylsulfanyl-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide (CID 3076327) is but-2-enedioic acid;2-methylsulfanyl-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide.
What is the SMILES notation for but-2-enedioic acid;2-methylsulfanyl-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide?
The canonical SMILES for but-2-enedioic acid;2-methylsulfanyl-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide is CSCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-methylsulfanyl-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide?
The InChIKey is DHOZPHJTPFNYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS.C4H4O4/c1-26-18-22(25)24(20-10-6-3-7-11-20)21-13-16-23(17-14-21)15-12-19-8-4-2-5-9-19;5-3(6)1-2-4(7)8/h2-11,21H,12-18H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-methylsulfanyl-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide?
but-2-enedioic acid;2-methylsulfanyl-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide has a molecular weight of 484.62 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-methylsulfanyl-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 3076327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).