oxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine

C23H29NO4S — CID 24983467

IUPACoxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine
SMILESO=C(O)C(=O)O.c1ccc(C2CCN(CCC3CCCc4sccc43)CC2)cc1
InChIInChI=1S/C21H27NS.C2H2O4/c1-2-5-17(6-3-1)18-9-13-22(14-10-18)15-11-19-7-4-8-21-20(19)12-16-23-21;3-1(4)2(5)6/h1-3,5-6,12,16,18-19H,4,7-11,13-15H2;(H,3,4)(H,5,6)
InChIKeyWKZZFPSDYAATCW-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.59
Rot. Bonds4

About oxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine

oxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine (PubChem CID 24983467) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is oxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine.

Molecular Properties

Compound Nameoxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine
PubChem CID24983467
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Nameoxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine
SMILESO=C(O)C(=O)O.c1ccc(C2CCN(CCC3CCCc4sccc43)CC2)cc1
InChIInChI=1S/C21H27NS.C2H2O4/c1-2-5-17(6-3-1)18-9-13-22(14-10-18)15-11-19-7-4-8-21-20(19)12-16-23-21;3-1(4)2(5)6/h1-3,5-6,12,16,18-19H,4,7-11,13-15H2;(H,3,4)(H,5,6)
InChIKeyWKZZFPSDYAATCW-UHFFFAOYSA-N
XLogP4.59
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze oxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzyl-1-[[(2S,4S)-2-methyl-2-phenyl-1,3-dithiolan-4-yl]methyl]piperidine;oxalic acid
CID 156013628
4-benzyl-1-[[(2S,4R)-2-methyl-2-phenyl-1,3-dithiolan-4-yl]methyl]piperidine;oxalic acid
CID 156018373
2-methylspiro[1H-isoindole-3,4'-6,7-dihydro-5H-1-benzothiophene];oxalic acid
CID 44370228
Piperidine, 1-(3-(phenyl)-3-(phenylthio)propyl)-, oxalate
CID 3062944
Pyrrolidine, 1-(3-phenyl-3-(phenylthio)propyl)-, oxalate
CID 3062946
3,3-Dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid
CID 57401131
oxalic acid;2-propylspiro[1H-isoindole-3,4'-6,7-dihydro-5H-1-benzothiophene]
CID 44370211
Oxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine
CID 68917803
4-[3,5-Bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid
CID 87621933
4-Benzyl-1-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 154887526
3-(1-Ethylpiperidin-4-yl)-1-benzothiophene-7-carbonitrile;oxalic acid
CID 9798981
3-(1-Ethylpiperidin-4-yl)-1-benzothiophene-6-carbonitrile;oxalic acid
CID 9928830

Frequently Asked Questions

What is the IUPAC name of oxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine?
The IUPAC name of oxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine (CID 24983467) is oxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine.
What is the SMILES notation for oxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine?
The canonical SMILES for oxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine is O=C(O)C(=O)O.c1ccc(C2CCN(CCC3CCCc4sccc43)CC2)cc1.
What is the InChIKey of oxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine?
The InChIKey is WKZZFPSDYAATCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NS.C2H2O4/c1-2-5-17(6-3-1)18-9-13-22(14-10-18)15-11-19-7-4-8-21-20(19)12-16-23-21;3-1(4)2(5)6/h1-3,5-6,12,16,18-19H,4,7-11,13-15H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine?
oxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine has a molecular weight of 415.56 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine is sourced from PubChem (CID 24983467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).