[4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-thiophen-3-ylmethanone

C17H19FN2O2S — CID 56815066

IUPAC[4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCN(CC(O)c2cccc(F)c2)CC1
InChIInChI=1S/C17H19FN2O2S/c18-15-3-1-2-13(10-15)16(21)11-19-5-7-20(8-6-19)17(22)14-4-9-23-12-14/h1-4,9-10,12,16,21H,5-8,11H2
InChIKeyDDGPTXQEOMTNGG-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.38
Rot. Bonds4

About [4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-thiophen-3-ylmethanone

[4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-thiophen-3-ylmethanone (PubChem CID 56815066) has the molecular formula C17H19FN2O2S and a molecular weight of 334.42 g/mol. Its IUPAC name is [4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-thiophen-3-ylmethanone
PubChem CID56815066
Molecular FormulaC17H19FN2O2S
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Name[4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCN(CC(O)c2cccc(F)c2)CC1
InChIInChI=1S/C17H19FN2O2S/c18-15-3-1-2-13(10-15)16(21)11-19-5-7-20(8-6-19)17(22)14-4-9-23-12-14/h1-4,9-10,12,16,21H,5-8,11H2
InChIKeyDDGPTXQEOMTNGG-UHFFFAOYSA-N
XLogP2.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 97044997
tert-butyl 4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771184
(4-fluorophenyl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 36507181
(2,4-difluorophenyl)-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methanone
CID 95604299
[4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 92556025
[4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 63395349
2,2-difluoro-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 103514904
1-(3-fluorophenyl)-2-thiophen-3-ylethanol
CID 62607958
[4-(aminomethyl)phenyl]-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]methanone
CID 119880014
(2,3-difluorophenyl)-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methanone
CID 95601930
2,5-difluoro-N-[2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 90500480
[4-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 46956925

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-thiophen-3-ylmethanone (CID 56815066) is [4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCN(CC(O)c2cccc(F)c2)CC1.
What is the InChIKey of [4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is DDGPTXQEOMTNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2S/c18-15-3-1-2-13(10-15)16(21)11-19-5-7-20(8-6-19)17(22)14-4-9-23-12-14/h1-4,9-10,12,16,21H,5-8,11H2.
What are the key properties of [4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-thiophen-3-ylmethanone?
[4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 334.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 56815066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).