[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone

C17H19BrN2O2S — CID 90643655

IUPAC[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(CCOc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H19BrN2O2S/c18-14-3-5-15(6-4-14)22-12-11-19-7-9-20(10-8-19)17(21)16-2-1-13-23-16/h1-6,13H,7-12H2
InChIKeyDEQBQYAEJPOBIA-UHFFFAOYSA-N
MW395.32 g/mol
LogP3.35
Rot. Bonds5

About [4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 90643655) has the molecular formula C17H19BrN2O2S and a molecular weight of 395.32 g/mol. Its IUPAC name is [4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID90643655
Molecular FormulaC17H19BrN2O2S
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC Name[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(CCOc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H19BrN2O2S/c18-14-3-5-15(6-4-14)22-12-11-19-7-9-20(10-8-19)17(21)16-2-1-13-23-16/h1-6,13H,7-12H2
InChIKeyDEQBQYAEJPOBIA-UHFFFAOYSA-N
XLogP3.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-phenoxypropyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 78809997
[4-[2-(4-methanimidoylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 147765140
[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 86977989
1-(4-bromophenyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 71333619
(4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 108545062
1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine
CID 56955385
2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid
CID 43521824
[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 110412017
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
[4-(2-phenoxyethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 53150724
2-(2,4-dibromophenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 26675446
(4-bromo-2-chlorophenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 55826065

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 90643655) is [4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(CCOc2ccc(Br)cc2)CC1.
What is the InChIKey of [4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is DEQBQYAEJPOBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2S/c18-14-3-5-15(6-4-14)22-12-11-19-7-9-20(10-8-19)17(21)16-2-1-13-23-16/h1-6,13H,7-12H2.
What are the key properties of [4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 395.32 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 90643655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).