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

C22H25NOS — CID 14514961

IUPAC1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine
SMILESc1ccc(-c2cc3cccc(CSCCN4CCCCC4)c3o2)cc1
InChIInChI=1S/C22H25NOS/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/h1,3-4,7-11,16H,2,5-6,12-15,17H2
InChIKeyXTNMMWRMODSPMZ-UHFFFAOYSA-N
MW351.51 g/mol
LogP5.82
Rot. Bonds6

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

1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine (PubChem CID 14514961) has the molecular formula C22H25NOS and a molecular weight of 351.51 g/mol. Its IUPAC name is 1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine
PubChem CID14514961
Molecular FormulaC22H25NOS
Molecular Weight351.51 g/mol
Exact Mass351.17
IUPAC Name1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine
SMILESc1ccc(-c2cc3cccc(CSCCN4CCCCC4)c3o2)cc1
InChIInChI=1S/C22H25NOS/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/h1,3-4,7-11,16H,2,5-6,12-15,17H2
InChIKeyXTNMMWRMODSPMZ-UHFFFAOYSA-N
XLogP5.82
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.51
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine?
The IUPAC name of 1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine (CID 14514961) is 1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine.
What is the SMILES notation for 1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine?
The canonical SMILES for 1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine is c1ccc(-c2cc3cccc(CSCCN4CCCCC4)c3o2)cc1.
What is the InChIKey of 1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine?
The InChIKey is XTNMMWRMODSPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NOS/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/h1,3-4,7-11,16H,2,5-6,12-15,17H2.
What are the key properties of 1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine?
1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine has a molecular weight of 351.51 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine is sourced from PubChem (CID 14514961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).