(E)-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C18H24N4OS — CID 90561499

IUPAC(E)-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCCc1nccn1CCN1CCN(C(=O)/C=C/c2cccs2)CC1
InChIInChI=1S/C18H24N4OS/c1-2-17-19-7-8-21(17)12-9-20-10-13-22(14-11-20)18(23)6-5-16-4-3-15-24-16/h3-8,15H,2,9-14H2,1H3/b6-5+
InChIKeyHRWUNLXSHLVJGV-AATRIKPKSA-N
MW344.48 g/mol
LogP2.36
Rot. Bonds6

About (E)-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 90561499) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (E)-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID90561499
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(E)-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCCc1nccn1CCN1CCN(C(=O)/C=C/c2cccs2)CC1
InChIInChI=1S/C18H24N4OS/c1-2-17-19-7-8-21(17)12-9-20-10-13-22(14-11-20)18(23)6-5-16-4-3-15-24-16/h3-8,15H,2,9-14H2,1H3/b6-5+
InChIKeyHRWUNLXSHLVJGV-AATRIKPKSA-N
XLogP2.36
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 90561499) is (E)-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is CCc1nccn1CCN1CCN(C(=O)/C=C/c2cccs2)CC1.
What is the InChIKey of (E)-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is HRWUNLXSHLVJGV-AATRIKPKSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-2-17-19-7-8-21(17)12-9-20-10-13-22(14-11-20)18(23)6-5-16-4-3-15-24-16/h3-8,15H,2,9-14H2,1H3/b6-5+.
What are the key properties of (E)-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 344.48 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 90561499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).