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

C16H27BrN2S — CID 64840856

IUPAC1-[(3-bromothiophen-2-yl)methyl]-5-tert-butyl-2-propylpiperazine
SMILESCCCC1CNC(C(C)(C)C)CN1Cc1sccc1Br
InChIInChI=1S/C16H27BrN2S/c1-5-6-12-9-18-15(16(2,3)4)11-19(12)10-14-13(17)7-8-20-14/h7-8,12,15,18H,5-6,9-11H2,1-4H3
InChIKeyIEGSDTDJUDVNPW-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.50
Rot. Bonds4

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

1-[(3-bromothiophen-2-yl)methyl]-5-tert-butyl-2-propylpiperazine (PubChem CID 64840856) has the molecular formula C16H27BrN2S and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-5-tert-butyl-2-propylpiperazine.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-5-tert-butyl-2-propylpiperazine
PubChem CID64840856
Molecular FormulaC16H27BrN2S
Molecular Weight359.38 g/mol
Exact Mass358.11
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-5-tert-butyl-2-propylpiperazine
SMILESCCCC1CNC(C(C)(C)C)CN1Cc1sccc1Br
InChIInChI=1S/C16H27BrN2S/c1-5-6-12-9-18-15(16(2,3)4)11-19(12)10-14-13(17)7-8-20-14/h7-8,12,15,18H,5-6,9-11H2,1-4H3
InChIKeyIEGSDTDJUDVNPW-UHFFFAOYSA-N
XLogP4.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-[(3-bromothiophen-2-yl)methyl]-5-tert-butyl-2-propylpiperazine?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-5-tert-butyl-2-propylpiperazine (CID 64840856) is 1-[(3-bromothiophen-2-yl)methyl]-5-tert-butyl-2-propylpiperazine.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-5-tert-butyl-2-propylpiperazine?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-5-tert-butyl-2-propylpiperazine is CCCC1CNC(C(C)(C)C)CN1Cc1sccc1Br.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-5-tert-butyl-2-propylpiperazine?
The InChIKey is IEGSDTDJUDVNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2S/c1-5-6-12-9-18-15(16(2,3)4)11-19(12)10-14-13(17)7-8-20-14/h7-8,12,15,18H,5-6,9-11H2,1-4H3.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-5-tert-butyl-2-propylpiperazine?
1-[(3-bromothiophen-2-yl)methyl]-5-tert-butyl-2-propylpiperazine has a molecular weight of 359.38 g/mol, XLogP of 4.50, 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]-5-tert-butyl-2-propylpiperazine is sourced from PubChem (CID 64840856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).