(2S)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]piperidine

C23H25NOS — CID 46888192

IUPAC(2S)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]piperidine
SMILESc1csc(-c2ccc(Cc3ccc(OC[C@@H]4CCCCN4)cc3)cc2)c1
InChIInChI=1S/C23H25NOS/c1-2-14-24-21(4-1)17-25-22-12-8-19(9-13-22)16-18-6-10-20(11-7-18)23-5-3-15-26-23/h3,5-13,15,21,24H,1-2,4,14,16-17H2/t21-/m0/s1
InChIKeyXIOLMZDMRZUZEA-NRFANRHFSA-N
MW363.53 g/mol
LogP5.53
Rot. Bonds6

About (2S)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]piperidine

(2S)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]piperidine (PubChem CID 46888192) has the molecular formula C23H25NOS and a molecular weight of 363.53 g/mol. Its IUPAC name is (2S)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]piperidine.

Molecular Properties

Compound Name(2S)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]piperidine
PubChem CID46888192
Molecular FormulaC23H25NOS
Molecular Weight363.53 g/mol
Exact Mass363.17
IUPAC Name(2S)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]piperidine
SMILESc1csc(-c2ccc(Cc3ccc(OC[C@@H]4CCCCN4)cc3)cc2)c1
InChIInChI=1S/C23H25NOS/c1-2-14-24-21(4-1)17-25-22-12-8-19(9-13-22)16-18-6-10-20(11-7-18)23-5-3-15-26-23/h3,5-13,15,21,24H,1-2,4,14,16-17H2/t21-/m0/s1
InChIKeyXIOLMZDMRZUZEA-NRFANRHFSA-N
XLogP5.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]piperidine?
The IUPAC name of (2S)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]piperidine (CID 46888192) is (2S)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]piperidine.
What is the SMILES notation for (2S)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]piperidine?
The canonical SMILES for (2S)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]piperidine is c1csc(-c2ccc(Cc3ccc(OC[C@@H]4CCCCN4)cc3)cc2)c1.
What is the InChIKey of (2S)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]piperidine?
The InChIKey is XIOLMZDMRZUZEA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25NOS/c1-2-14-24-21(4-1)17-25-22-12-8-19(9-13-22)16-18-6-10-20(11-7-18)23-5-3-15-26-23/h3,5-13,15,21,24H,1-2,4,14,16-17H2/t21-/m0/s1.
What are the key properties of (2S)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]piperidine?
(2S)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]piperidine has a molecular weight of 363.53 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]piperidine is sourced from PubChem (CID 46888192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).