2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide

C19H23BrFN3O2S — CID 55831285

IUPAC2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide
SMILESO=C(CN1CCN(Cc2ccc(Br)s2)CC1)NCCOc1ccc(F)cc1
InChIInChI=1S/C19H23BrFN3O2S/c20-18-6-5-17(27-18)13-23-8-10-24(11-9-23)14-19(25)22-7-12-26-16-3-1-15(21)2-4-16/h1-6H,7-14H2,(H,22,25)
InChIKeyJUVJRYYPCKKEPZ-UHFFFAOYSA-N
MW456.38 g/mol
LogP2.96
Rot. Bonds8

About 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide

2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide (PubChem CID 55831285) has the molecular formula C19H23BrFN3O2S and a molecular weight of 456.38 g/mol. Its IUPAC name is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide
PubChem CID55831285
Molecular FormulaC19H23BrFN3O2S
Molecular Weight456.38 g/mol
Exact Mass455.07
IUPAC Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide
SMILESO=C(CN1CCN(Cc2ccc(Br)s2)CC1)NCCOc1ccc(F)cc1
InChIInChI=1S/C19H23BrFN3O2S/c20-18-6-5-17(27-18)13-23-8-10-24(11-9-23)14-19(25)22-7-12-26-16-3-1-15(21)2-4-16/h1-6H,7-14H2,(H,22,25)
InChIKeyJUVJRYYPCKKEPZ-UHFFFAOYSA-N
XLogP2.96
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[2-(4-fluorophenoxy)ethyl]acetamide
CID 60506751
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9258950
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 39912279
N-[(5-bromothiophen-2-yl)methyl]-2-(4-fluorophenoxy)acetamide
CID 32774847
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 134049380
(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 30721175
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9260239
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(1-cyanocyclopentyl)acetamide
CID 9258881
2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-[2-(4-chlorophenoxy)ethyl]acetamide
CID 8971820
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9262183
5-bromo-N-[2-(4-fluorophenoxy)ethyl]thiophene-3-carboxamide
CID 37360307
N-[2-(4-chlorophenoxy)ethyl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 35885849

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide?
The IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide (CID 55831285) is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide?
The canonical SMILES for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide is O=C(CN1CCN(Cc2ccc(Br)s2)CC1)NCCOc1ccc(F)cc1.
What is the InChIKey of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide?
The InChIKey is JUVJRYYPCKKEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFN3O2S/c20-18-6-5-17(27-18)13-23-8-10-24(11-9-23)14-19(25)22-7-12-26-16-3-1-15(21)2-4-16/h1-6H,7-14H2,(H,22,25).
What are the key properties of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide?
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide has a molecular weight of 456.38 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide is sourced from PubChem (CID 55831285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).