tert-butyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate

C11H17BrN4O2S — CID 71186250

IUPACtert-butyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Br)ns2)CC1
InChIInChI=1S/C11H17BrN4O2S/c1-11(2,3)18-10(17)16-6-4-15(5-7-16)9-13-8(12)14-19-9/h4-7H2,1-3H3
InChIKeyUZKQKTLIRNYOBG-UHFFFAOYSA-N
MW349.25 g/mol
LogP2.36
Rot. Bonds1

About tert-butyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate

tert-butyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate (PubChem CID 71186250) has the molecular formula C11H17BrN4O2S and a molecular weight of 349.25 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate
PubChem CID71186250
Molecular FormulaC11H17BrN4O2S
Molecular Weight349.25 g/mol
Exact Mass348.03
IUPAC Nametert-butyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Br)ns2)CC1
InChIInChI=1S/C11H17BrN4O2S/c1-11(2,3)18-10(17)16-6-4-15(5-7-16)9-13-8(12)14-19-9/h4-7H2,1-3H3
InChIKeyUZKQKTLIRNYOBG-UHFFFAOYSA-N
XLogP2.36
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate (CID 71186250) is tert-butyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(Br)ns2)CC1.
What is the InChIKey of tert-butyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate?
The InChIKey is UZKQKTLIRNYOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O2S/c1-11(2,3)18-10(17)16-6-4-15(5-7-16)9-13-8(12)14-19-9/h4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate?
tert-butyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate has a molecular weight of 349.25 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromo-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 71186250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).