[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone

C17H19BrN2O2S — CID 1131718

IUPAC[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cccs3)CC2)cc1Br
InChIInChI=1S/C17H19BrN2O2S/c1-22-15-5-4-13(11-14(15)18)12-19-6-8-20(9-7-19)17(21)16-3-2-10-23-16/h2-5,10-11H,6-9,12H2,1H3
InChIKeyUNNSVJMFOWRDLC-UHFFFAOYSA-N
MW395.32 g/mol
LogP3.48
Rot. Bonds4

About [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 1131718) has the molecular formula C17H19BrN2O2S and a molecular weight of 395.32 g/mol. Its IUPAC name is [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID1131718
Molecular FormulaC17H19BrN2O2S
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC Name[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cccs3)CC2)cc1Br
InChIInChI=1S/C17H19BrN2O2S/c1-22-15-5-4-13(11-14(15)18)12-19-6-8-20(9-7-19)17(21)16-3-2-10-23-16/h2-5,10-11H,6-9,12H2,1H3
InChIKeyUNNSVJMFOWRDLC-UHFFFAOYSA-N
XLogP3.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone 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 [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 1131718) is [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone is COc1ccc(CN2CCN(C(=O)c3cccs3)CC2)cc1Br.
What is the InChIKey of [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is UNNSVJMFOWRDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2S/c1-22-15-5-4-13(11-14(15)18)12-19-6-8-20(9-7-19)17(21)16-3-2-10-23-16/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 395.32 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 1131718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).