(E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C17H20N2O2S2 — CID 94658848

IUPAC(E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(C[C@H](O)c2cccs2)CC1
InChIInChI=1S/C17H20N2O2S2/c20-15(16-4-2-12-23-16)13-18-7-9-19(10-8-18)17(21)6-5-14-3-1-11-22-14/h1-6,11-12,15,20H,7-10,13H2/b6-5+/t15-/m0/s1
InChIKeyXMNXLAAELQORLM-NFAHFFEMSA-N
MW348.49 g/mol
LogP2.70
Rot. Bonds5

About (E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 94658848) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID94658848
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Name(E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(C[C@H](O)c2cccs2)CC1
InChIInChI=1S/C17H20N2O2S2/c20-15(16-4-2-12-23-16)13-18-7-9-19(10-8-18)17(21)6-5-14-3-1-11-22-14/h1-6,11-12,15,20H,7-10,13H2/b6-5+/t15-/m0/s1
InChIKeyXMNXLAAELQORLM-NFAHFFEMSA-N
XLogP2.70
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
(E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 78801518
(E)-3-thiophen-2-yl-N-[2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 2316494
2-(4-methylpiperazin-1-yl)-1-thiophen-2-ylethanol
CID 82026679
2-[4-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]acetamide
CID 97039057
(E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 47035127
3-thiophen-2-yl-N-[2-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]ethyl]prop-2-enamide;hydrochloride
CID 73242683
2-pyrrolidin-1-yl-1-thiophen-2-ylethanol
CID 55212055
1-[4-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 94658873
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
1-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202
1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-propylpentan-1-one
CID 90603359

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 94658848) is (E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCN(C[C@H](O)c2cccs2)CC1.
What is the InChIKey of (E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is XMNXLAAELQORLM-NFAHFFEMSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c20-15(16-4-2-12-23-16)13-18-7-9-19(10-8-18)17(21)6-5-14-3-1-11-22-14/h1-6,11-12,15,20H,7-10,13H2/b6-5+/t15-/m0/s1.
What are the key properties of (E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 348.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 94658848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).