tert-butyl 4-[4-(7-bromo-4-fluoro-1-benzothiophen-3-yl)butyl]piperazine-1-carboxylate

C21H28BrFN2O2S — CID 11005195

IUPACtert-butyl 4-[4-(7-bromo-4-fluoro-1-benzothiophen-3-yl)butyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCc2csc3c(Br)ccc(F)c23)CC1
InChIInChI=1S/C21H28BrFN2O2S/c1-21(2,3)27-20(26)25-12-10-24(11-13-25)9-5-4-6-15-14-28-19-16(22)7-8-17(23)18(15)19/h7-8,14H,4-6,9-13H2,1-3H3
InChIKeyUZEWDFNDFCTQJS-UHFFFAOYSA-N
MW471.44 g/mol
LogP5.68
Rot. Bonds5

About tert-butyl 4-[4-(7-bromo-4-fluoro-1-benzothiophen-3-yl)butyl]piperazine-1-carboxylate

tert-butyl 4-[4-(7-bromo-4-fluoro-1-benzothiophen-3-yl)butyl]piperazine-1-carboxylate (PubChem CID 11005195) has the molecular formula C21H28BrFN2O2S and a molecular weight of 471.44 g/mol. Its IUPAC name is tert-butyl 4-[4-(7-bromo-4-fluoro-1-benzothiophen-3-yl)butyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(7-bromo-4-fluoro-1-benzothiophen-3-yl)butyl]piperazine-1-carboxylate
PubChem CID11005195
Molecular FormulaC21H28BrFN2O2S
Molecular Weight471.44 g/mol
Exact Mass470.10
IUPAC Nametert-butyl 4-[4-(7-bromo-4-fluoro-1-benzothiophen-3-yl)butyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCc2csc3c(Br)ccc(F)c23)CC1
InChIInChI=1S/C21H28BrFN2O2S/c1-21(2,3)27-20(26)25-12-10-24(11-13-25)9-5-4-6-15-14-28-19-16(22)7-8-17(23)18(15)19/h7-8,14H,4-6,9-13H2,1-3H3
InChIKeyUZEWDFNDFCTQJS-UHFFFAOYSA-N
XLogP5.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.44
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(7-bromo-4-fluoro-1-benzothiophen-3-yl)butyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(7-bromo-4-fluoro-1-benzothiophen-3-yl)butyl]piperazine-1-carboxylate (CID 11005195) is tert-butyl 4-[4-(7-bromo-4-fluoro-1-benzothiophen-3-yl)butyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(7-bromo-4-fluoro-1-benzothiophen-3-yl)butyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(7-bromo-4-fluoro-1-benzothiophen-3-yl)butyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCCc2csc3c(Br)ccc(F)c23)CC1.
What is the InChIKey of tert-butyl 4-[4-(7-bromo-4-fluoro-1-benzothiophen-3-yl)butyl]piperazine-1-carboxylate?
The InChIKey is UZEWDFNDFCTQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrFN2O2S/c1-21(2,3)27-20(26)25-12-10-24(11-13-25)9-5-4-6-15-14-28-19-16(22)7-8-17(23)18(15)19/h7-8,14H,4-6,9-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(7-bromo-4-fluoro-1-benzothiophen-3-yl)butyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(7-bromo-4-fluoro-1-benzothiophen-3-yl)butyl]piperazine-1-carboxylate has a molecular weight of 471.44 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(7-bromo-4-fluoro-1-benzothiophen-3-yl)butyl]piperazine-1-carboxylate is sourced from PubChem (CID 11005195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).