1-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5,5-diethylpiperazine

C17H29BrN2S — CID 64859676

IUPAC1-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5,5-diethylpiperazine
SMILESCCC1(CC)CN(Cc2sccc2Br)C(C(C)(C)C)CN1
InChIInChI=1S/C17H29BrN2S/c1-6-17(7-2)12-20(11-14-13(18)8-9-21-14)15(10-19-17)16(3,4)5/h8-9,15,19H,6-7,10-12H2,1-5H3
InChIKeyBXIBQYASPONLPA-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.89
Rot. Bonds4

About 1-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5,5-diethylpiperazine

1-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5,5-diethylpiperazine (PubChem CID 64859676) has the molecular formula C17H29BrN2S and a molecular weight of 373.40 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5,5-diethylpiperazine.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5,5-diethylpiperazine
PubChem CID64859676
Molecular FormulaC17H29BrN2S
Molecular Weight373.40 g/mol
Exact Mass372.12
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5,5-diethylpiperazine
SMILESCCC1(CC)CN(Cc2sccc2Br)C(C(C)(C)C)CN1
InChIInChI=1S/C17H29BrN2S/c1-6-17(7-2)12-20(11-14-13(18)8-9-21-14)15(10-19-17)16(3,4)5/h8-9,15,19H,6-7,10-12H2,1-5H3
InChIKeyBXIBQYASPONLPA-UHFFFAOYSA-N
XLogP4.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromothiophen-2-yl)methyl]-5-ethyl-2,5-dimethylpiperazine
CID 64848467
1-[(3-bromothiophen-2-yl)methyl]-5-ethyl-5-methyl-2-propylpiperazine
CID 64850024
2-tert-butyl-5,5-diethyl-1-(2-thiophen-3-ylethyl)piperazine
CID 64860254
2-tert-butyl-5,5-diethyl-1-(pyridin-3-ylmethyl)piperazine
CID 64861984
1-[(3-bromothiophen-2-yl)methyl]-5-tert-butyl-2-propylpiperazine
CID 64840856
1-[(3-bromothiophen-2-yl)methyl]-5,5-dimethyl-2-phenylpiperazine
CID 64839742
1-[(3-bromothiophen-2-yl)methyl]-5-cyclopropyl-2,2,5-trimethylpiperazine
CID 64878274
1-[(3-bromothiophen-2-yl)methyl]-5-ethyl-2-methylpiperazine
CID 64842685
1-[(3-bromothiophen-2-yl)methyl]-5-tert-butyl-2-(2-methylpropyl)piperazine
CID 64841646
1-[(3-bromothiophen-2-yl)methyl]-2-propylpiperazine
CID 64832145
1-[(3-bromothiophen-2-yl)methyl]-2,5-di(butan-2-yl)piperazine
CID 64848042
2-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-5,5-dimethylpiperazine
CID 64839737

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5,5-diethylpiperazine?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5,5-diethylpiperazine (CID 64859676) is 1-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5,5-diethylpiperazine.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5,5-diethylpiperazine?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5,5-diethylpiperazine is CCC1(CC)CN(Cc2sccc2Br)C(C(C)(C)C)CN1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5,5-diethylpiperazine?
The InChIKey is BXIBQYASPONLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2S/c1-6-17(7-2)12-20(11-14-13(18)8-9-21-14)15(10-19-17)16(3,4)5/h8-9,15,19H,6-7,10-12H2,1-5H3.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5,5-diethylpiperazine?
1-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5,5-diethylpiperazine has a molecular weight of 373.40 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5,5-diethylpiperazine is sourced from PubChem (CID 64859676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).