1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine

C17H20Br2N2OS — CID 4689029

IUPAC1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine
SMILESCCOc1ccc(Br)cc1C(c1ccc(Br)s1)N1CCNCC1
InChIInChI=1S/C17H20Br2N2OS/c1-2-22-14-4-3-12(18)11-13(14)17(15-5-6-16(19)23-15)21-9-7-20-8-10-21/h3-6,11,17,20H,2,7-10H2,1H3
InChIKeyLLSKPBDHWHLNNT-UHFFFAOYSA-N
MW460.24 g/mol
LogP4.67
Rot. Bonds5

About 1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine

1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine (PubChem CID 4689029) has the molecular formula C17H20Br2N2OS and a molecular weight of 460.24 g/mol. Its IUPAC name is 1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine
PubChem CID4689029
Molecular FormulaC17H20Br2N2OS
Molecular Weight460.24 g/mol
Exact Mass457.97
IUPAC Name1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine
SMILESCCOc1ccc(Br)cc1C(c1ccc(Br)s1)N1CCNCC1
InChIInChI=1S/C17H20Br2N2OS/c1-2-22-14-4-3-12(18)11-13(14)17(15-5-6-16(19)23-15)21-9-7-20-8-10-21/h3-6,11,17,20H,2,7-10H2,1H3
InChIKeyLLSKPBDHWHLNNT-UHFFFAOYSA-N
XLogP4.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.24
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3835011
1-[(5-bromo-2-ethoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperazine
CID 3428738
1-[(5-bromo-2-ethoxyphenyl)-(5-chloro-2-methoxyphenyl)methyl]piperazine
CID 5125552
1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4272806
1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane
CID 3767577
2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]thiophene
CID 63434185
1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171278491
1-[(5-bromo-2-ethoxyphenyl)-pyridin-3-ylmethyl]piperazine
CID 4295326
1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperazine
CID 3611704
1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171278489
N-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]ethanamine
CID 43493518
1-[(4-bromophenyl)-(5-bromothiophen-2-yl)methyl]-1,4-diazepane
CID 3695697

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine?
The IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine (CID 4689029) is 1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine.
What is the SMILES notation for 1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine?
The canonical SMILES for 1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine is CCOc1ccc(Br)cc1C(c1ccc(Br)s1)N1CCNCC1.
What is the InChIKey of 1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine?
The InChIKey is LLSKPBDHWHLNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br2N2OS/c1-2-22-14-4-3-12(18)11-13(14)17(15-5-6-16(19)23-15)21-9-7-20-8-10-21/h3-6,11,17,20H,2,7-10H2,1H3.
What are the key properties of 1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine?
1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine has a molecular weight of 460.24 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine is sourced from PubChem (CID 4689029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).