3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-(3-bromo-5-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole

C18H17BrFN3OS — CID 18396906

IUPAC3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-(3-bromo-5-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole
SMILESFc1cc(Br)cc(C#CCOc2nsnc2[C@@H]2CN3CCC2CC3)c1
InChIInChI=1S/C18H17BrFN3OS/c19-14-8-12(9-15(20)10-14)2-1-7-24-18-17(21-25-22-18)16-11-23-5-3-13(16)4-6-23/h8-10,13,16H,3-7,11H2/t16-/m1/s1
InChIKeyRYIDQFUHMWJVPO-MRXNPFEDSA-N
MW422.32 g/mol
LogP3.68
Rot. Bonds3

About 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-(3-bromo-5-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole

3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-(3-bromo-5-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole (PubChem CID 18396906) has the molecular formula C18H17BrFN3OS and a molecular weight of 422.32 g/mol. Its IUPAC name is 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-(3-bromo-5-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-(3-bromo-5-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole
PubChem CID18396906
Molecular FormulaC18H17BrFN3OS
Molecular Weight422.32 g/mol
Exact Mass421.03
IUPAC Name3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-(3-bromo-5-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole
SMILESFc1cc(Br)cc(C#CCOc2nsnc2[C@@H]2CN3CCC2CC3)c1
InChIInChI=1S/C18H17BrFN3OS/c19-14-8-12(9-15(20)10-14)2-1-7-24-18-17(21-25-22-18)16-11-23-5-3-13(16)4-6-23/h8-10,13,16H,3-7,11H2/t16-/m1/s1
InChIKeyRYIDQFUHMWJVPO-MRXNPFEDSA-N
XLogP3.68
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-(3-bromo-5-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole?
The IUPAC name of 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-(3-bromo-5-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole (CID 18396906) is 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-(3-bromo-5-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole.
What is the SMILES notation for 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-(3-bromo-5-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole?
The canonical SMILES for 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-(3-bromo-5-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole is Fc1cc(Br)cc(C#CCOc2nsnc2[C@@H]2CN3CCC2CC3)c1.
What is the InChIKey of 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-(3-bromo-5-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole?
The InChIKey is RYIDQFUHMWJVPO-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17BrFN3OS/c19-14-8-12(9-15(20)10-14)2-1-7-24-18-17(21-25-22-18)16-11-23-5-3-13(16)4-6-23/h8-10,13,16H,3-7,11H2/t16-/m1/s1.
What are the key properties of 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-(3-bromo-5-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole?
3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-(3-bromo-5-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole has a molecular weight of 422.32 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-(3-bromo-5-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 18396906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).