1-[2-[(4-fluorophenyl)-thiophen-2-ylmethoxy]ethyl]-4-(3-phenylpropyl)piperazine

C26H31FN2OS — CID 3083040

IUPAC1-[2-[(4-fluorophenyl)-thiophen-2-ylmethoxy]ethyl]-4-(3-phenylpropyl)piperazine
SMILES[18F]c1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2cccs2)cc1
InChIInChI=1S/C26H31FN2OS/c27-24-12-10-23(11-13-24)26(25-9-5-21-31-25)30-20-19-29-17-15-28(16-18-29)14-4-8-22-6-2-1-3-7-22/h1-3,5-7,9-13,21,26H,4,8,14-20H2/i27-1
InChIKeyFXTXGBNSMVIBCC-FMLNDMEQSA-N
MW437.61 g/mol
LogP5.24
Rot. Bonds10

About 1-[2-[(4-fluorophenyl)-thiophen-2-ylmethoxy]ethyl]-4-(3-phenylpropyl)piperazine

1-[2-[(4-fluorophenyl)-thiophen-2-ylmethoxy]ethyl]-4-(3-phenylpropyl)piperazine (PubChem CID 3083040) has the molecular formula C26H31FN2OS and a molecular weight of 437.61 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)-thiophen-2-ylmethoxy]ethyl]-4-(3-phenylpropyl)piperazine.

Molecular Properties

Compound Name1-[2-[(4-fluorophenyl)-thiophen-2-ylmethoxy]ethyl]-4-(3-phenylpropyl)piperazine
PubChem CID3083040
Molecular FormulaC26H31FN2OS
Molecular Weight437.61 g/mol
Exact Mass437.22
IUPAC Name1-[2-[(4-fluorophenyl)-thiophen-2-ylmethoxy]ethyl]-4-(3-phenylpropyl)piperazine
SMILES[18F]c1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2cccs2)cc1
InChIInChI=1S/C26H31FN2OS/c27-24-12-10-23(11-13-24)26(25-9-5-21-31-25)30-20-19-29-17-15-28(16-18-29)14-4-8-22-6-2-1-3-7-22/h1-3,5-7,9-13,21,26H,4,8,14-20H2/i27-1
InChIKeyFXTXGBNSMVIBCC-FMLNDMEQSA-N
XLogP5.24
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluorophenyl)-thiophen-2-ylmethoxy]ethyl]-4-(3-phenylpropyl)piperazine?
The IUPAC name of 1-[2-[(4-fluorophenyl)-thiophen-2-ylmethoxy]ethyl]-4-(3-phenylpropyl)piperazine (CID 3083040) is 1-[2-[(4-fluorophenyl)-thiophen-2-ylmethoxy]ethyl]-4-(3-phenylpropyl)piperazine.
What is the SMILES notation for 1-[2-[(4-fluorophenyl)-thiophen-2-ylmethoxy]ethyl]-4-(3-phenylpropyl)piperazine?
The canonical SMILES for 1-[2-[(4-fluorophenyl)-thiophen-2-ylmethoxy]ethyl]-4-(3-phenylpropyl)piperazine is [18F]c1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2cccs2)cc1.
What is the InChIKey of 1-[2-[(4-fluorophenyl)-thiophen-2-ylmethoxy]ethyl]-4-(3-phenylpropyl)piperazine?
The InChIKey is FXTXGBNSMVIBCC-FMLNDMEQSA-N. The full InChI is InChI=1S/C26H31FN2OS/c27-24-12-10-23(11-13-24)26(25-9-5-21-31-25)30-20-19-29-17-15-28(16-18-29)14-4-8-22-6-2-1-3-7-22/h1-3,5-7,9-13,21,26H,4,8,14-20H2/i27-1.
What are the key properties of 1-[2-[(4-fluorophenyl)-thiophen-2-ylmethoxy]ethyl]-4-(3-phenylpropyl)piperazine?
1-[2-[(4-fluorophenyl)-thiophen-2-ylmethoxy]ethyl]-4-(3-phenylpropyl)piperazine has a molecular weight of 437.61 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-fluorophenyl)-thiophen-2-ylmethoxy]ethyl]-4-(3-phenylpropyl)piperazine is sourced from PubChem (CID 3083040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).