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

C12H18BrN3O2S — CID 171659993

IUPACtert-butyl 4-(5-bromo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nsc(Br)n2)CC1
InChIInChI=1S/C12H18BrN3O2S/c1-12(2,3)18-11(17)16-6-4-8(5-7-16)9-14-10(13)19-15-9/h8H,4-7H2,1-3H3
InChIKeyHBSIQZRZIXZPRC-UHFFFAOYSA-N
MW348.27 g/mol
LogP3.42
Rot. Bonds1

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

tert-butyl 4-(5-bromo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate (PubChem CID 171659993) has the molecular formula C12H18BrN3O2S and a molecular weight of 348.27 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate
PubChem CID171659993
Molecular FormulaC12H18BrN3O2S
Molecular Weight348.27 g/mol
Exact Mass347.03
IUPAC Nametert-butyl 4-(5-bromo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nsc(Br)n2)CC1
InChIInChI=1S/C12H18BrN3O2S/c1-12(2,3)18-11(17)16-6-4-8(5-7-16)9-14-10(13)19-15-9/h8H,4-7H2,1-3H3
InChIKeyHBSIQZRZIXZPRC-UHFFFAOYSA-N
XLogP3.42
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate (CID 171659993) is tert-butyl 4-(5-bromo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nsc(Br)n2)CC1.
What is the InChIKey of tert-butyl 4-(5-bromo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate?
The InChIKey is HBSIQZRZIXZPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2S/c1-12(2,3)18-11(17)16-6-4-8(5-7-16)9-14-10(13)19-15-9/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(5-bromo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-bromo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate has a molecular weight of 348.27 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 171659993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).