(E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one

C18H18BrFN2OS — CID 8624059

IUPAC(E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C18H18BrFN2OS/c19-17-7-6-16(24-17)13-21-9-11-22(12-10-21)18(23)8-3-14-1-4-15(20)5-2-14/h1-8H,9-13H2/b8-3+
InChIKeyPGMLWYHFGKRKAS-FPYGCLRLSA-N
MW409.32 g/mol
LogP4.01
Rot. Bonds4

About (E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one

(E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 8624059) has the molecular formula C18H18BrFN2OS and a molecular weight of 409.32 g/mol. Its IUPAC name is (E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID8624059
Molecular FormulaC18H18BrFN2OS
Molecular Weight409.32 g/mol
Exact Mass408.03
IUPAC Name(E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C18H18BrFN2OS/c19-17-7-6-16(24-17)13-21-9-11-22(12-10-21)18(23)8-3-14-1-4-15(20)5-2-14/h1-8H,9-13H2/b8-3+
InChIKeyPGMLWYHFGKRKAS-FPYGCLRLSA-N
XLogP4.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 8892929
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 134049380
(E)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 39730721
(Z)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 94135470
(E)-3-(4-fluorophenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 34976061
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703333
(1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 119832814
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-chloro-2-fluorophenyl)methanone
CID 55415388
(E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 43415604
4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
CID 17446583
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 51177010

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 8624059) is (E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of (E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is PGMLWYHFGKRKAS-FPYGCLRLSA-N. The full InChI is InChI=1S/C18H18BrFN2OS/c19-17-7-6-16(24-17)13-21-9-11-22(12-10-21)18(23)8-3-14-1-4-15(20)5-2-14/h1-8H,9-13H2/b8-3+.
What are the key properties of (E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 409.32 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 8624059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).