(3E)-1-benzyl-3-(1-phenylsulfanylethylidene)piperidine;oxalic acid

C22H25NO4S — CID 5470154

IUPAC(3E)-1-benzyl-3-(1-phenylsulfanylethylidene)piperidine;oxalic acid
SMILESC/C(Sc1ccccc1)=C1/CCCN(Cc2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C20H23NS.C2H2O4/c1-17(22-20-12-6-3-7-13-20)19-11-8-14-21(16-19)15-18-9-4-2-5-10-18;3-1(4)2(5)6/h2-7,9-10,12-13H,8,11,14-16H2,1H3;(H,3,4)(H,5,6)/b19-17+;
InChIKeyAJJOBLZYWGUOQU-ZJSKVYKZSA-N
MW399.51 g/mol
LogP4.50
Rot. Bonds4

About (3E)-1-benzyl-3-(1-phenylsulfanylethylidene)piperidine;oxalic acid

(3E)-1-benzyl-3-(1-phenylsulfanylethylidene)piperidine;oxalic acid (PubChem CID 5470154) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is (3E)-1-benzyl-3-(1-phenylsulfanylethylidene)piperidine;oxalic acid.

Molecular Properties

Compound Name(3E)-1-benzyl-3-(1-phenylsulfanylethylidene)piperidine;oxalic acid
PubChem CID5470154
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name(3E)-1-benzyl-3-(1-phenylsulfanylethylidene)piperidine;oxalic acid
SMILESC/C(Sc1ccccc1)=C1/CCCN(Cc2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C20H23NS.C2H2O4/c1-17(22-20-12-6-3-7-13-20)19-11-8-14-21(16-19)15-18-9-4-2-5-10-18;3-1(4)2(5)6/h2-7,9-10,12-13H,8,11,14-16H2,1H3;(H,3,4)(H,5,6)/b19-17+;
InChIKeyAJJOBLZYWGUOQU-ZJSKVYKZSA-N
XLogP4.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3-(1-phenylsulfanylethylidene)piperidine;oxalic acid?
The IUPAC name of (3E)-1-benzyl-3-(1-phenylsulfanylethylidene)piperidine;oxalic acid (CID 5470154) is (3E)-1-benzyl-3-(1-phenylsulfanylethylidene)piperidine;oxalic acid.
What is the SMILES notation for (3E)-1-benzyl-3-(1-phenylsulfanylethylidene)piperidine;oxalic acid?
The canonical SMILES for (3E)-1-benzyl-3-(1-phenylsulfanylethylidene)piperidine;oxalic acid is C/C(Sc1ccccc1)=C1/CCCN(Cc2ccccc2)C1.O=C(O)C(=O)O.
What is the InChIKey of (3E)-1-benzyl-3-(1-phenylsulfanylethylidene)piperidine;oxalic acid?
The InChIKey is AJJOBLZYWGUOQU-ZJSKVYKZSA-N. The full InChI is InChI=1S/C20H23NS.C2H2O4/c1-17(22-20-12-6-3-7-13-20)19-11-8-14-21(16-19)15-18-9-4-2-5-10-18;3-1(4)2(5)6/h2-7,9-10,12-13H,8,11,14-16H2,1H3;(H,3,4)(H,5,6)/b19-17+;.
What are the key properties of (3E)-1-benzyl-3-(1-phenylsulfanylethylidene)piperidine;oxalic acid?
(3E)-1-benzyl-3-(1-phenylsulfanylethylidene)piperidine;oxalic acid has a molecular weight of 399.51 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-(1-phenylsulfanylethylidene)piperidine;oxalic acid is sourced from PubChem (CID 5470154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).