1-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperazine

C17H21BrN2O2S — CID 3835011

IUPAC1-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(C(c2ccc(Br)s2)N2CCNCC2)c(OC)c1
InChIInChI=1S/C17H21BrN2O2S/c1-21-12-3-4-13(14(11-12)22-2)17(15-5-6-16(18)23-15)20-9-7-19-8-10-20/h3-6,11,17,19H,7-10H2,1-2H3
InChIKeyPLKQWXUTCNJQIF-UHFFFAOYSA-N
MW397.34 g/mol
LogP3.52
Rot. Bonds5

About 1-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperazine

1-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperazine (PubChem CID 3835011) has the molecular formula C17H21BrN2O2S and a molecular weight of 397.34 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperazine
PubChem CID3835011
Molecular FormulaC17H21BrN2O2S
Molecular Weight397.34 g/mol
Exact Mass396.05
IUPAC Name1-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(C(c2ccc(Br)s2)N2CCNCC2)c(OC)c1
InChIInChI=1S/C17H21BrN2O2S/c1-21-12-3-4-13(14(11-12)22-2)17(15-5-6-16(18)23-15)20-9-7-19-8-10-20/h3-6,11,17,19H,7-10H2,1-2H3
InChIKeyPLKQWXUTCNJQIF-UHFFFAOYSA-N
XLogP3.52
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-benzothiophen-2-yl-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3815031
1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine
CID 4689029
1-[(2-bromophenyl)-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3490266
1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3800936
1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane
CID 3767577
1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171178614
1-[(2,5-dimethoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
CID 3501373
1-[(2,3-dichlorophenyl)-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3600926
1-[(R)-(2,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287396
1-[(R)-(5-chlorothiophen-2-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 171180166
1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3832426
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane
CID 5106734

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperazine (CID 3835011) is 1-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperazine is COc1ccc(C(c2ccc(Br)s2)N2CCNCC2)c(OC)c1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperazine?
The InChIKey is PLKQWXUTCNJQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2S/c1-21-12-3-4-13(14(11-12)22-2)17(15-5-6-16(18)23-15)20-9-7-19-8-10-20/h3-6,11,17,19H,7-10H2,1-2H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperazine?
1-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperazine has a molecular weight of 397.34 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 3835011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).