1-[(3-bromothiophen-2-yl)methyl]-2,5-di(butan-2-yl)piperazine

C17H29BrN2S — CID 64848042

IUPAC1-[(3-bromothiophen-2-yl)methyl]-2,5-di(butan-2-yl)piperazine
SMILESCCC(C)C1CN(Cc2sccc2Br)C(C(C)CC)CN1
InChIInChI=1S/C17H29BrN2S/c1-5-12(3)15-10-20(11-17-14(18)7-8-21-17)16(9-19-15)13(4)6-2/h7-8,12-13,15-16,19H,5-6,9-11H2,1-4H3
InChIKeyPDAAUVGMKIOITM-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.75
Rot. Bonds6

About 1-[(3-bromothiophen-2-yl)methyl]-2,5-di(butan-2-yl)piperazine

1-[(3-bromothiophen-2-yl)methyl]-2,5-di(butan-2-yl)piperazine (PubChem CID 64848042) has the molecular formula C17H29BrN2S and a molecular weight of 373.40 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-2,5-di(butan-2-yl)piperazine.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-2,5-di(butan-2-yl)piperazine
PubChem CID64848042
Molecular FormulaC17H29BrN2S
Molecular Weight373.40 g/mol
Exact Mass372.12
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-2,5-di(butan-2-yl)piperazine
SMILESCCC(C)C1CN(Cc2sccc2Br)C(C(C)CC)CN1
InChIInChI=1S/C17H29BrN2S/c1-5-12(3)15-10-20(11-17-14(18)7-8-21-17)16(9-19-15)13(4)6-2/h7-8,12-13,15-16,19H,5-6,9-11H2,1-4H3
InChIKeyPDAAUVGMKIOITM-UHFFFAOYSA-N
XLogP4.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromothiophen-2-yl)methyl]-5-butan-2-yl-2-cyclopropylpiperazine
CID 64848627
1-[(3-bromothiophen-2-yl)methyl]-5-butan-2-yl-2-propylpiperazine
CID 64848806
1-[(3-bromothiophen-2-yl)methyl]-3-butan-2-ylpiperazine
CID 64833095
1-[(3-bromothiophen-2-yl)methyl]-5-ethyl-2-methylpiperazine
CID 64842685
5-butan-2-yl-1-[(5-methylthiophen-2-yl)methyl]-2-propan-2-ylpiperazine
CID 64937010
1-[(3-bromothiophen-2-yl)methyl]-5-tert-butyl-2-(2-methylpropyl)piperazine
CID 64841646
5-butan-2-yl-1-[(5-methylfuran-2-yl)methyl]-2-propan-2-ylpiperazine
CID 64938181
5-butan-2-yl-2-methyl-1-(thiophen-3-ylmethyl)piperazine
CID 64847641
1-[(3-bromothiophen-2-yl)methyl]-5-tert-butyl-2-propylpiperazine
CID 64840856
2-benzyl-1-[(3-bromothiophen-2-yl)methyl]-5-methylpiperazine
CID 64844392
1-[(2-bromophenyl)methyl]-2-butan-2-yl-5-ethylpiperazine
CID 64841935
2-butan-2-yl-1-[(2-chlorophenyl)methyl]-5-propan-2-ylpiperazine
CID 64839619

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-2,5-di(butan-2-yl)piperazine?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-2,5-di(butan-2-yl)piperazine (CID 64848042) is 1-[(3-bromothiophen-2-yl)methyl]-2,5-di(butan-2-yl)piperazine.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-2,5-di(butan-2-yl)piperazine?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-2,5-di(butan-2-yl)piperazine is CCC(C)C1CN(Cc2sccc2Br)C(C(C)CC)CN1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-2,5-di(butan-2-yl)piperazine?
The InChIKey is PDAAUVGMKIOITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2S/c1-5-12(3)15-10-20(11-17-14(18)7-8-21-17)16(9-19-15)13(4)6-2/h7-8,12-13,15-16,19H,5-6,9-11H2,1-4H3.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-2,5-di(butan-2-yl)piperazine?
1-[(3-bromothiophen-2-yl)methyl]-2,5-di(butan-2-yl)piperazine has a molecular weight of 373.40 g/mol, XLogP of 4.75, 6 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]-2,5-di(butan-2-yl)piperazine is sourced from PubChem (CID 64848042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).