2-(3-fluorophenyl)-5-(2-propan-2-yloxyethylsulfanylmethyl)-1,3,4-oxadiazole

C14H17FN2O2S — CID 71926171

IUPAC2-(3-fluorophenyl)-5-(2-propan-2-yloxyethylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCC(C)OCCSCc1nnc(-c2cccc(F)c2)o1
InChIInChI=1S/C14H17FN2O2S/c1-10(2)18-6-7-20-9-13-16-17-14(19-13)11-4-3-5-12(15)8-11/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyYRRPRHUUAJNXOZ-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.53
Rot. Bonds7

About 2-(3-fluorophenyl)-5-(2-propan-2-yloxyethylsulfanylmethyl)-1,3,4-oxadiazole

2-(3-fluorophenyl)-5-(2-propan-2-yloxyethylsulfanylmethyl)-1,3,4-oxadiazole (PubChem CID 71926171) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5-(2-propan-2-yloxyethylsulfanylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-fluorophenyl)-5-(2-propan-2-yloxyethylsulfanylmethyl)-1,3,4-oxadiazole
PubChem CID71926171
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Name2-(3-fluorophenyl)-5-(2-propan-2-yloxyethylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCC(C)OCCSCc1nnc(-c2cccc(F)c2)o1
InChIInChI=1S/C14H17FN2O2S/c1-10(2)18-6-7-20-9-13-16-17-14(19-13)11-4-3-5-12(15)8-11/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyYRRPRHUUAJNXOZ-UHFFFAOYSA-N
XLogP3.53
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 62163805
3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 21108692
3-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-ol
CID 82127841
2-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
CID 142831314
(1R)-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 42046788
2-benzylsulfanyl-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 53495022
3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 66103847
1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
CID 71692413
[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methanol
CID 58897555
N-ethyl-2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 50848219
N-[2-(dimethylamino)ethyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108957
3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine
CID 66217802

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-5-(2-propan-2-yloxyethylsulfanylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-fluorophenyl)-5-(2-propan-2-yloxyethylsulfanylmethyl)-1,3,4-oxadiazole (CID 71926171) is 2-(3-fluorophenyl)-5-(2-propan-2-yloxyethylsulfanylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-fluorophenyl)-5-(2-propan-2-yloxyethylsulfanylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-fluorophenyl)-5-(2-propan-2-yloxyethylsulfanylmethyl)-1,3,4-oxadiazole is CC(C)OCCSCc1nnc(-c2cccc(F)c2)o1.
What is the InChIKey of 2-(3-fluorophenyl)-5-(2-propan-2-yloxyethylsulfanylmethyl)-1,3,4-oxadiazole?
The InChIKey is YRRPRHUUAJNXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c1-10(2)18-6-7-20-9-13-16-17-14(19-13)11-4-3-5-12(15)8-11/h3-5,8,10H,6-7,9H2,1-2H3.
What are the key properties of 2-(3-fluorophenyl)-5-(2-propan-2-yloxyethylsulfanylmethyl)-1,3,4-oxadiazole?
2-(3-fluorophenyl)-5-(2-propan-2-yloxyethylsulfanylmethyl)-1,3,4-oxadiazole has a molecular weight of 296.37 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-5-(2-propan-2-yloxyethylsulfanylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 71926171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).