[4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone

C25H27FN2O2S — CID 19471516

IUPAC[4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCCc1ccc(OCc2csc(C(=O)N3CCN(Cc4cccc(F)c4)CC3)c2)cc1
InChIInChI=1S/C25H27FN2O2S/c1-2-19-6-8-23(9-7-19)30-17-21-15-24(31-18-21)25(29)28-12-10-27(11-13-28)16-20-4-3-5-22(26)14-20/h3-9,14-15,18H,2,10-13,16-17H2,1H3
InChIKeyHJURKGXILXXFNQ-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.99
Rot. Bonds7

About [4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone

[4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19471516) has the molecular formula C25H27FN2O2S and a molecular weight of 438.57 g/mol. Its IUPAC name is [4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19471516
Molecular FormulaC25H27FN2O2S
Molecular Weight438.57 g/mol
Exact Mass438.18
IUPAC Name[4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCCc1ccc(OCc2csc(C(=O)N3CCN(Cc4cccc(F)c4)CC3)c2)cc1
InChIInChI=1S/C25H27FN2O2S/c1-2-19-6-8-23(9-7-19)30-17-21-15-24(31-18-21)25(29)28-12-10-27(11-13-28)16-20-4-3-5-22(26)14-20/h3-9,14-15,18H,2,10-13,16-17H2,1H3
InChIKeyHJURKGXILXXFNQ-UHFFFAOYSA-N
XLogP4.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19503403
[4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 19471536
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(4-methoxyphenoxy)methyl]thiophen-2-yl]methanone
CID 19502970
(4-benzylpiperazin-1-yl)-[4-(phenoxymethyl)thiophen-2-yl]methanone
CID 19490824
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19493095
[4-[(3-fluorophenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19493276
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19493022
(4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19471815
(4-benzylpiperazin-1-yl)-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491068
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19505569
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491195
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19492851

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19471516) is [4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone is CCc1ccc(OCc2csc(C(=O)N3CCN(Cc4cccc(F)c4)CC3)c2)cc1.
What is the InChIKey of [4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is HJURKGXILXXFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2S/c1-2-19-6-8-23(9-7-19)30-17-21-15-24(31-18-21)25(29)28-12-10-27(11-13-28)16-20-4-3-5-22(26)14-20/h3-9,14-15,18H,2,10-13,16-17H2,1H3.
What are the key properties of [4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
[4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 438.57 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19471516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).