3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole

C13H13BrFN3OS — CID 66426200

IUPAC3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
SMILESFc1cc(Br)cc(-c2noc(CC3CSCCN3)n2)c1
InChIInChI=1S/C13H13BrFN3OS/c14-9-3-8(4-10(15)5-9)13-17-12(19-18-13)6-11-7-20-2-1-16-11/h3-5,11,16H,1-2,6-7H2
InChIKeyDLDYYHHUOYEGKH-UHFFFAOYSA-N
MW358.24 g/mol
LogP2.89
Rot. Bonds3

About 3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole

3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole (PubChem CID 66426200) has the molecular formula C13H13BrFN3OS and a molecular weight of 358.24 g/mol. Its IUPAC name is 3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
PubChem CID66426200
Molecular FormulaC13H13BrFN3OS
Molecular Weight358.24 g/mol
Exact Mass356.99
IUPAC Name3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
SMILESFc1cc(Br)cc(-c2noc(CC3CSCCN3)n2)c1
InChIInChI=1S/C13H13BrFN3OS/c14-9-3-8(4-10(15)5-9)13-17-12(19-18-13)6-11-7-20-2-1-16-11/h3-5,11,16H,1-2,6-7H2
InChIKeyDLDYYHHUOYEGKH-UHFFFAOYSA-N
XLogP2.89
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(thiomorpholin-3-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole
CID 66445248
3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 66425591
2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136810123
3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119948241
3-(3-bromo-5-fluorophenyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 79608304
3-(2-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66444466
3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66445246
3-pyridin-3-yl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119947955
3-[(3-bromophenyl)methyl]-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66445829
3-(4-methyl-3-pyridinyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 114877020
3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915031
3-propan-2-yl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66443481

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole (CID 66426200) is 3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole is Fc1cc(Br)cc(-c2noc(CC3CSCCN3)n2)c1.
What is the InChIKey of 3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is DLDYYHHUOYEGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3OS/c14-9-3-8(4-10(15)5-9)13-17-12(19-18-13)6-11-7-20-2-1-16-11/h3-5,11,16H,1-2,6-7H2.
What are the key properties of 3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 358.24 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 66426200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).