1-[2-(5-bromothiophen-2-yl)ethyl]-5-butan-2-yl-2-ethylpiperazine

C16H27BrN2S — CID 106043969

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-5-butan-2-yl-2-ethylpiperazine
SMILESCCC(C)C1CN(CCc2ccc(Br)s2)C(CC)CN1
InChIInChI=1S/C16H27BrN2S/c1-4-12(3)15-11-19(13(5-2)10-18-15)9-8-14-6-7-16(17)20-14/h6-7,12-13,15,18H,4-5,8-11H2,1-3H3
InChIKeyMBJDRYIZOFSMKW-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.15
Rot. Bonds6

About 1-[2-(5-bromothiophen-2-yl)ethyl]-5-butan-2-yl-2-ethylpiperazine

1-[2-(5-bromothiophen-2-yl)ethyl]-5-butan-2-yl-2-ethylpiperazine (PubChem CID 106043969) has the molecular formula C16H27BrN2S and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-5-butan-2-yl-2-ethylpiperazine.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-5-butan-2-yl-2-ethylpiperazine
PubChem CID106043969
Molecular FormulaC16H27BrN2S
Molecular Weight359.38 g/mol
Exact Mass358.11
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-5-butan-2-yl-2-ethylpiperazine
SMILESCCC(C)C1CN(CCc2ccc(Br)s2)C(CC)CN1
InChIInChI=1S/C16H27BrN2S/c1-4-12(3)15-11-19(13(5-2)10-18-15)9-8-14-6-7-16(17)20-14/h6-7,12-13,15,18H,4-5,8-11H2,1-3H3
InChIKeyMBJDRYIZOFSMKW-UHFFFAOYSA-N
XLogP4.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-5-butan-2-yl-2-ethylpiperazine?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-5-butan-2-yl-2-ethylpiperazine (CID 106043969) is 1-[2-(5-bromothiophen-2-yl)ethyl]-5-butan-2-yl-2-ethylpiperazine.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-5-butan-2-yl-2-ethylpiperazine?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-5-butan-2-yl-2-ethylpiperazine is CCC(C)C1CN(CCc2ccc(Br)s2)C(CC)CN1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-5-butan-2-yl-2-ethylpiperazine?
The InChIKey is MBJDRYIZOFSMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2S/c1-4-12(3)15-11-19(13(5-2)10-18-15)9-8-14-6-7-16(17)20-14/h6-7,12-13,15,18H,4-5,8-11H2,1-3H3.
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-5-butan-2-yl-2-ethylpiperazine?
1-[2-(5-bromothiophen-2-yl)ethyl]-5-butan-2-yl-2-ethylpiperazine has a molecular weight of 359.38 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-5-butan-2-yl-2-ethylpiperazine is sourced from PubChem (CID 106043969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).