1-[(4-bromothiophen-2-yl)methyl]-5-ethyl-5-methyl-2-(2-methylpropyl)piperazine

C16H27BrN2S — CID 64848118

IUPAC1-[(4-bromothiophen-2-yl)methyl]-5-ethyl-5-methyl-2-(2-methylpropyl)piperazine
SMILESCCC1(C)CN(Cc2cc(Br)cs2)C(CC(C)C)CN1
InChIInChI=1S/C16H27BrN2S/c1-5-16(4)11-19(9-15-7-13(17)10-20-15)14(8-18-16)6-12(2)3/h7,10,12,14,18H,5-6,8-9,11H2,1-4H3
InChIKeyYDZZPUXCGVVTLV-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.50
Rot. Bonds5

About 1-[(4-bromothiophen-2-yl)methyl]-5-ethyl-5-methyl-2-(2-methylpropyl)piperazine

1-[(4-bromothiophen-2-yl)methyl]-5-ethyl-5-methyl-2-(2-methylpropyl)piperazine (PubChem CID 64848118) has the molecular formula C16H27BrN2S and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-5-ethyl-5-methyl-2-(2-methylpropyl)piperazine.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-5-ethyl-5-methyl-2-(2-methylpropyl)piperazine
PubChem CID64848118
Molecular FormulaC16H27BrN2S
Molecular Weight359.38 g/mol
Exact Mass358.11
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-5-ethyl-5-methyl-2-(2-methylpropyl)piperazine
SMILESCCC1(C)CN(Cc2cc(Br)cs2)C(CC(C)C)CN1
InChIInChI=1S/C16H27BrN2S/c1-5-16(4)11-19(9-15-7-13(17)10-20-15)14(8-18-16)6-12(2)3/h7,10,12,14,18H,5-6,8-9,11H2,1-4H3
InChIKeyYDZZPUXCGVVTLV-UHFFFAOYSA-N
XLogP4.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-5-ethyl-5-methyl-2-(2-methylpropyl)piperazine?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-5-ethyl-5-methyl-2-(2-methylpropyl)piperazine (CID 64848118) is 1-[(4-bromothiophen-2-yl)methyl]-5-ethyl-5-methyl-2-(2-methylpropyl)piperazine.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-5-ethyl-5-methyl-2-(2-methylpropyl)piperazine?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-5-ethyl-5-methyl-2-(2-methylpropyl)piperazine is CCC1(C)CN(Cc2cc(Br)cs2)C(CC(C)C)CN1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-5-ethyl-5-methyl-2-(2-methylpropyl)piperazine?
The InChIKey is YDZZPUXCGVVTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2S/c1-5-16(4)11-19(9-15-7-13(17)10-20-15)14(8-18-16)6-12(2)3/h7,10,12,14,18H,5-6,8-9,11H2,1-4H3.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-5-ethyl-5-methyl-2-(2-methylpropyl)piperazine?
1-[(4-bromothiophen-2-yl)methyl]-5-ethyl-5-methyl-2-(2-methylpropyl)piperazine has a molecular weight of 359.38 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-5-ethyl-5-methyl-2-(2-methylpropyl)piperazine is sourced from PubChem (CID 64848118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).