(E)-1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C19H20FNO2S — CID 95980836

IUPAC(E)-1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCC([C@H](O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FNO2S/c20-16-5-3-14(4-6-16)19(23)15-9-11-21(12-10-15)18(22)8-7-17-2-1-13-24-17/h1-8,13,15,19,23H,9-12H2/b8-7+/t19-/m1/s1
InChIKeyPISRIDLOUALZKB-IHHMQQGQSA-N
MW345.44 g/mol
LogP3.87
Rot. Bonds4

About (E)-1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 95980836) has the molecular formula C19H20FNO2S and a molecular weight of 345.44 g/mol. Its IUPAC name is (E)-1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID95980836
Molecular FormulaC19H20FNO2S
Molecular Weight345.44 g/mol
Exact Mass345.12
IUPAC Name(E)-1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCC([C@H](O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FNO2S/c20-16-5-3-14(4-6-16)19(23)15-9-11-21(12-10-15)18(22)8-7-17-2-1-13-24-17/h1-8,13,15,19,23H,9-12H2/b8-7+/t19-/m1/s1
InChIKeyPISRIDLOUALZKB-IHHMQQGQSA-N
XLogP3.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 75407584
(E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 75407583
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
CID 51163837
(Z)-3-cyclopropyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]but-2-en-1-one
CID 111109413
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 134029930
(Z)-1-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 98444599
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 81469045
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
1-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 95980836) is (E)-1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCC([C@H](O)c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is PISRIDLOUALZKB-IHHMQQGQSA-N. The full InChI is InChI=1S/C19H20FNO2S/c20-16-5-3-14(4-6-16)19(23)15-9-11-21(12-10-15)18(22)8-7-17-2-1-13-24-17/h1-8,13,15,19,23H,9-12H2/b8-7+/t19-/m1/s1.
What are the key properties of (E)-1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 345.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 95980836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).