1-[4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]phenyl]ethanone

C17H19BrN2OS — CID 1068493

IUPAC1-[4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cc3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C17H19BrN2OS/c1-13(21)14-2-4-15(5-3-14)20-10-8-19(9-11-20)12-16-6-7-17(18)22-16/h2-7H,8-12H2,1H3
InChIKeyGIIAFMYIYKSDIC-UHFFFAOYSA-N
MW379.32 g/mol
LogP4.04
Rot. Bonds4

About 1-[4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 1068493) has the molecular formula C17H19BrN2OS and a molecular weight of 379.32 g/mol. Its IUPAC name is 1-[4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]phenyl]ethanone
PubChem CID1068493
Molecular FormulaC17H19BrN2OS
Molecular Weight379.32 g/mol
Exact Mass378.04
IUPAC Name1-[4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cc3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C17H19BrN2OS/c1-13(21)14-2-4-15(5-3-14)20-10-8-19(9-11-20)12-16-6-7-17(18)22-16/h2-7H,8-12H2,1H3
InChIKeyGIIAFMYIYKSDIC-UHFFFAOYSA-N
XLogP4.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]phenyl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]phenyl]ethanone (CID 1068493) is 1-[4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(Cc3ccc(Br)s3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is GIIAFMYIYKSDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2OS/c1-13(21)14-2-4-15(5-3-14)20-10-8-19(9-11-20)12-16-6-7-17(18)22-16/h2-7H,8-12H2,1H3.
What are the key properties of 1-[4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 379.32 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 1068493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).