[4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

C18H21FN2O2S — CID 56816674

IUPAC[4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(CC(O)c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C18H21FN2O2S/c1-13-2-7-17(24-13)18(23)21-10-8-20(9-11-21)12-16(22)14-3-5-15(19)6-4-14/h2-7,16,22H,8-12H2,1H3
InChIKeyWPIVGKPIAWSGSD-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.69
Rot. Bonds4

About [4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

[4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 56816674) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is [4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID56816674
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name[4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(CC(O)c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C18H21FN2O2S/c1-13-2-7-17(24-13)18(23)21-10-8-20(9-11-21)12-16(22)14-3-5-15(19)6-4-14/h2-7,16,22H,8-12H2,1H3
InChIKeyWPIVGKPIAWSGSD-UHFFFAOYSA-N
XLogP2.69
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 56816674) is [4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCN(CC(O)c3ccc(F)cc3)CC2)s1.
What is the InChIKey of [4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is WPIVGKPIAWSGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-13-2-7-17(24-13)18(23)21-10-8-20(9-11-21)12-16(22)14-3-5-15(19)6-4-14/h2-7,16,22H,8-12H2,1H3.
What are the key properties of [4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
[4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 348.44 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 56816674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).