3-(3-fluoro-4-methylphenyl)-5-[(1R)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole

C19H20FN3OS — CID 51964703

IUPAC3-(3-fluoro-4-methylphenyl)-5-[(1R)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc([C@@H](C)N3CCC[C@@H]3c3ccsc3)n2)cc1F
InChIInChI=1S/C19H20FN3OS/c1-12-5-6-14(10-16(12)20)18-21-19(24-22-18)13(2)23-8-3-4-17(23)15-7-9-25-11-15/h5-7,9-11,13,17H,3-4,8H2,1-2H3/t13-,17-/m1/s1
InChIKeyAXAHUDQRZZTBHP-CXAGYDPISA-N
MW357.45 g/mol
LogP5.14
Rot. Bonds4

About 3-(3-fluoro-4-methylphenyl)-5-[(1R)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole

3-(3-fluoro-4-methylphenyl)-5-[(1R)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole (PubChem CID 51964703) has the molecular formula C19H20FN3OS and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-5-[(1R)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-5-[(1R)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole
PubChem CID51964703
Molecular FormulaC19H20FN3OS
Molecular Weight357.45 g/mol
Exact Mass357.13
IUPAC Name3-(3-fluoro-4-methylphenyl)-5-[(1R)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc([C@@H](C)N3CCC[C@@H]3c3ccsc3)n2)cc1F
InChIInChI=1S/C19H20FN3OS/c1-12-5-6-14(10-16(12)20)18-21-19(24-22-18)13(2)23-8-3-4-17(23)15-7-9-25-11-15/h5-7,9-11,13,17H,3-4,8H2,1-2H3/t13-,17-/m1/s1
InChIKeyAXAHUDQRZZTBHP-CXAGYDPISA-N
XLogP5.14
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-fluoro-4-methylphenyl)-5-[(1R)-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole
CID 124813130
3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole
CID 51964705
(3R)-1-[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-3-ol
CID 98762941
5-(1-cyclopropylpyrrolidin-2-yl)-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 166210121
3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 99823662
1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-3-ol
CID 110892569
(3S,4R)-1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761882
(2R)-1-propan-2-yl-2-thiophen-3-ylpyrrolidine
CID 124500963
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 71756178
3-(3-fluoro-4-methylphenyl)-5-[1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 126771667
(8aS)-7-[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 98773637
3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
CID 99821665

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[(1R)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[(1R)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole (CID 51964703) is 3-(3-fluoro-4-methylphenyl)-5-[(1R)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-5-[(1R)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-5-[(1R)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc([C@@H](C)N3CCC[C@@H]3c3ccsc3)n2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-5-[(1R)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole?
The InChIKey is AXAHUDQRZZTBHP-CXAGYDPISA-N. The full InChI is InChI=1S/C19H20FN3OS/c1-12-5-6-14(10-16(12)20)18-21-19(24-22-18)13(2)23-8-3-4-17(23)15-7-9-25-11-15/h5-7,9-11,13,17H,3-4,8H2,1-2H3/t13-,17-/m1/s1.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-5-[(1R)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole?
3-(3-fluoro-4-methylphenyl)-5-[(1R)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole has a molecular weight of 357.45 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-5-[(1R)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 51964703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).