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

C13H12F3N3OS — CID 66445248

IUPAC5-(thiomorpholin-3-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole
SMILESFc1cc(-c2noc(CC3CSCCN3)n2)cc(F)c1F
InChIInChI=1S/C13H12F3N3OS/c14-9-3-7(4-10(15)12(9)16)13-18-11(20-19-13)5-8-6-21-2-1-17-8/h3-4,8,17H,1-2,5-6H2
InChIKeyIWZYXXBLJHSEHO-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.40
Rot. Bonds3

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

5-(thiomorpholin-3-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole (PubChem CID 66445248) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is 5-(thiomorpholin-3-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(thiomorpholin-3-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole
PubChem CID66445248
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name5-(thiomorpholin-3-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole
SMILESFc1cc(-c2noc(CC3CSCCN3)n2)cc(F)c1F
InChIInChI=1S/C13H12F3N3OS/c14-9-3-7(4-10(15)12(9)16)13-18-11(20-19-13)5-8-6-21-2-1-17-8/h3-4,8,17H,1-2,5-6H2
InChIKeyIWZYXXBLJHSEHO-UHFFFAOYSA-N
XLogP2.40
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136810123
3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66426200
3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119948241
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-(4-methyl-3-pyridinyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 114877020
3-benzyl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66445438
3-propan-2-yl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66443481
3-[(3-bromophenyl)methyl]-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66445829
3-(1-adamantyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 119947899
3-piperidin-1-yl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 116807073

Frequently Asked Questions

What is the IUPAC name of 5-(thiomorpholin-3-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(thiomorpholin-3-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole (CID 66445248) is 5-(thiomorpholin-3-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(thiomorpholin-3-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(thiomorpholin-3-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole is Fc1cc(-c2noc(CC3CSCCN3)n2)cc(F)c1F.
What is the InChIKey of 5-(thiomorpholin-3-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole?
The InChIKey is IWZYXXBLJHSEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c14-9-3-7(4-10(15)12(9)16)13-18-11(20-19-13)5-8-6-21-2-1-17-8/h3-4,8,17H,1-2,5-6H2.
What are the key properties of 5-(thiomorpholin-3-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole?
5-(thiomorpholin-3-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole has a molecular weight of 315.32 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thiomorpholin-3-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 66445248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).