5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)pyrazine-2-carboxamide

C16H12BrFN6O2S — CID 45380833

IUPAC5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)pyrazine-2-carboxamide
SMILESO=C(Nc1nncs1)c1cnc(N2CC(Oc3cc(F)ccc3Br)C2)cn1
InChIInChI=1S/C16H12BrFN6O2S/c17-11-2-1-9(18)3-13(11)26-10-6-24(7-10)14-5-19-12(4-20-14)15(25)22-16-23-21-8-27-16/h1-5,8,10H,6-7H2,(H,22,23,25)
InChIKeyOYYBMDLZAWLAAO-UHFFFAOYSA-N
MW451.28 g/mol
LogP2.75
Rot. Bonds5

About 5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)pyrazine-2-carboxamide

5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)pyrazine-2-carboxamide (PubChem CID 45380833) has the molecular formula C16H12BrFN6O2S and a molecular weight of 451.28 g/mol. Its IUPAC name is 5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)pyrazine-2-carboxamide
PubChem CID45380833
Molecular FormulaC16H12BrFN6O2S
Molecular Weight451.28 g/mol
Exact Mass449.99
IUPAC Name5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)pyrazine-2-carboxamide
SMILESO=C(Nc1nncs1)c1cnc(N2CC(Oc3cc(F)ccc3Br)C2)cn1
InChIInChI=1S/C16H12BrFN6O2S/c17-11-2-1-9(18)3-13(11)26-10-6-24(7-10)14-5-19-12(4-20-14)15(25)22-16-23-21-8-27-16/h1-5,8,10H,6-7H2,(H,22,23,25)
InChIKeyOYYBMDLZAWLAAO-UHFFFAOYSA-N
XLogP2.75
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)pyrazine-2-carboxamide?
The IUPAC name of 5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)pyrazine-2-carboxamide (CID 45380833) is 5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)pyrazine-2-carboxamide?
The canonical SMILES for 5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)pyrazine-2-carboxamide is O=C(Nc1nncs1)c1cnc(N2CC(Oc3cc(F)ccc3Br)C2)cn1.
What is the InChIKey of 5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)pyrazine-2-carboxamide?
The InChIKey is OYYBMDLZAWLAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN6O2S/c17-11-2-1-9(18)3-13(11)26-10-6-24(7-10)14-5-19-12(4-20-14)15(25)22-16-23-21-8-27-16/h1-5,8,10H,6-7H2,(H,22,23,25).
What are the key properties of 5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)pyrazine-2-carboxamide?
5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)pyrazine-2-carboxamide has a molecular weight of 451.28 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 45380833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).