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

C14H16FN3OS — CID 66071141

IUPAC3-[(4-fluorophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(CSc3ccc(F)cc3)no2)CCNC1
InChIInChI=1S/C14H16FN3OS/c1-14(6-7-16-9-14)13-17-12(18-19-13)8-20-11-4-2-10(15)3-5-11/h2-5,16H,6-9H2,1H3
InChIKeyWZPCJEQANUPHRD-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.75
Rot. Bonds4

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

3-[(4-fluorophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 66071141) has the molecular formula C14H16FN3OS and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID66071141
Molecular FormulaC14H16FN3OS
Molecular Weight293.37 g/mol
Exact Mass293.10
IUPAC Name3-[(4-fluorophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(CSc3ccc(F)cc3)no2)CCNC1
InChIInChI=1S/C14H16FN3OS/c1-14(6-7-16-9-14)13-17-12(18-19-13)8-20-11-4-2-10(15)3-5-11/h2-5,16H,6-9H2,1H3
InChIKeyWZPCJEQANUPHRD-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106743507
3-[(2-bromophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 66144995
3-[(3-methylphenyl)sulfanylmethyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole
CID 66111772
3-[(3-chlorophenyl)sulfanylmethyl]-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 66147845
3-(methoxymethyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 63145186
3-(ethylsulfanylmethyl)-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 65130645
3-[2-(2,2-difluoroethoxy)ethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 103146225
3-(2-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 107280145
5-[1-(azetidin-3-yl)ethyl]-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 116682577
5-(2-methylpyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 65141902
3-(cyclopentylsulfanylmethyl)-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole
CID 65141422
5-(3-ethylpyrrolidin-3-yl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66111381

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-fluorophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 66071141) is 3-[(4-fluorophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-fluorophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is CC1(c2nc(CSc3ccc(F)cc3)no2)CCNC1.
What is the InChIKey of 3-[(4-fluorophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is WZPCJEQANUPHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS/c1-14(6-7-16-9-14)13-17-12(18-19-13)8-20-11-4-2-10(15)3-5-11/h2-5,16H,6-9H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-[(4-fluorophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 293.37 g/mol, XLogP of 2.75, 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-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 66071141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).