oxalic acid;1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine

C24H27NO5S — CID 19840308

IUPACoxalic acid;1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine
SMILESO=C(O)C(=O)O.c1ccc(-c2cc3cccc(CSCCN4CCCCC4)c3o2)cc1
InChIInChI=1S/C22H25NOS.C2H2O4/c1-3-8-18(9-4-1)21-16-19-10-7-11-20(22(19)24-21)17-25-15-14-23-12-5-2-6-13-23;3-1(4)2(5)6/h1,3-4,7-11,16H,2,5-6,12-15,17H2;(H,3,4)(H,5,6)
InChIKeyAGPIRUVUGBJHMU-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.97
Rot. Bonds6

About oxalic acid;1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine

oxalic acid;1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine (PubChem CID 19840308) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is oxalic acid;1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine.

Molecular Properties

Compound Nameoxalic acid;1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine
PubChem CID19840308
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Nameoxalic acid;1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine
SMILESO=C(O)C(=O)O.c1ccc(-c2cc3cccc(CSCCN4CCCCC4)c3o2)cc1
InChIInChI=1S/C22H25NOS.C2H2O4/c1-3-8-18(9-4-1)21-16-19-10-7-11-20(22(19)24-21)17-25-15-14-23-12-5-2-6-13-23;3-1(4)2(5)6/h1,3-4,7-11,16H,2,5-6,12-15,17H2;(H,3,4)(H,5,6)
InChIKeyAGPIRUVUGBJHMU-UHFFFAOYSA-N
XLogP4.97
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine?
The IUPAC name of oxalic acid;1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine (CID 19840308) is oxalic acid;1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine.
What is the SMILES notation for oxalic acid;1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine?
The canonical SMILES for oxalic acid;1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine is O=C(O)C(=O)O.c1ccc(-c2cc3cccc(CSCCN4CCCCC4)c3o2)cc1.
What is the InChIKey of oxalic acid;1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine?
The InChIKey is AGPIRUVUGBJHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NOS.C2H2O4/c1-3-8-18(9-4-1)21-16-19-10-7-11-20(22(19)24-21)17-25-15-14-23-12-5-2-6-13-23;3-1(4)2(5)6/h1,3-4,7-11,16H,2,5-6,12-15,17H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine?
oxalic acid;1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine has a molecular weight of 441.55 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine is sourced from PubChem (CID 19840308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).