3-[(4-fluorophenyl)sulfanylmethyl]-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

C14H16FN3OS — CID 79372368

IUPAC3-[(4-fluorophenyl)sulfanylmethyl]-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1NCCC1c1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C14H16FN3OS/c1-9-12(6-7-16-9)14-17-13(18-19-14)8-20-11-4-2-10(15)3-5-11/h2-5,9,12,16H,6-8H2,1H3
InChIKeyDNUIWNWKPDZEJA-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.97
Rot. Bonds4

About 3-[(4-fluorophenyl)sulfanylmethyl]-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

3-[(4-fluorophenyl)sulfanylmethyl]-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 79372368) has the molecular formula C14H16FN3OS and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfanylmethyl]-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfanylmethyl]-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID79372368
Molecular FormulaC14H16FN3OS
Molecular Weight293.37 g/mol
Exact Mass293.10
IUPAC Name3-[(4-fluorophenyl)sulfanylmethyl]-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1NCCC1c1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C14H16FN3OS/c1-9-12(6-7-16-9)14-17-13(18-19-14)8-20-11-4-2-10(15)3-5-11/h2-5,9,12,16H,6-8H2,1H3
InChIKeyDNUIWNWKPDZEJA-UHFFFAOYSA-N
XLogP2.97
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
CID 66065535
[2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 66071764
5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66071347
4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83192305
3-[(4-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743508
5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 114351036
2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 66064165
5-(2-methylpyrrolidin-3-yl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole
CID 79369012
5-(2-methylpyrrolidin-3-yl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole
CID 79372126
3-(2-ethoxyethyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106814813
N,N-diethyl-2-[5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 79369553
3-[(2-methoxyphenyl)methyl]-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 79372354

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfanylmethyl]-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-fluorophenyl)sulfanylmethyl]-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 79372368) is 3-[(4-fluorophenyl)sulfanylmethyl]-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfanylmethyl]-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-fluorophenyl)sulfanylmethyl]-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is CC1NCCC1c1nc(CSc2ccc(F)cc2)no1.
What is the InChIKey of 3-[(4-fluorophenyl)sulfanylmethyl]-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is DNUIWNWKPDZEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS/c1-9-12(6-7-16-9)14-17-13(18-19-14)8-20-11-4-2-10(15)3-5-11/h2-5,9,12,16H,6-8H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)sulfanylmethyl]-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-[(4-fluorophenyl)sulfanylmethyl]-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 293.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfanylmethyl]-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 79372368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).