ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate

C23H26FN3O3S — CID 33367384

IUPACethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate
SMILESCCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(Cc2nc(-c3ccsc3)no2)CC1
InChIInChI=1S/C23H26FN3O3S/c1-2-29-22(28)13-20(16-3-5-19(24)6-4-16)17-7-10-27(11-8-17)14-21-25-23(26-30-21)18-9-12-31-15-18/h3-6,9,12,15,17,20H,2,7-8,10-11,13-14H2,1H3/t20-/m1/s1
InChIKeyGQECYFKHUOEITQ-HXUWFJFHSA-N
MW443.54 g/mol
LogP4.89
Rot. Bonds8

About ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate

ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate (PubChem CID 33367384) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate
PubChem CID33367384
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC Nameethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate
SMILESCCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(Cc2nc(-c3ccsc3)no2)CC1
InChIInChI=1S/C23H26FN3O3S/c1-2-29-22(28)13-20(16-3-5-19(24)6-4-16)17-7-10-27(11-8-17)14-21-25-23(26-30-21)18-9-12-31-15-18/h3-6,9,12,15,17,20H,2,7-8,10-11,13-14H2,1H3/t20-/m1/s1
InChIKeyGQECYFKHUOEITQ-HXUWFJFHSA-N
XLogP4.89
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(R)-phenyl-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methanol
CID 51931966
1-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine
CID 112630225
N-methyl-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine;hydrochloride
CID 119923233
1-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]ethanamine
CID 119920805
[(1S,2R)-2-methylcyclopropyl]-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 38219276
(3S)-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119933666
(3-fluoro-4-methylphenyl)-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 38220318
N-cyclohexyl-N-methyl-2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetamide
CID 60500576
5-[[(3R)-3-methylpiperazin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 104975556
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 134042328
ethyl 3-(4-fluorophenyl)-3-piperidin-4-ylpropanoate
CID 18071355
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(2,5-difluorophenyl)sulfanylacetate
CID 9001071

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate?
The IUPAC name of ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate (CID 33367384) is ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate is CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(Cc2nc(-c3ccsc3)no2)CC1.
What is the InChIKey of ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate?
The InChIKey is GQECYFKHUOEITQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-2-29-22(28)13-20(16-3-5-19(24)6-4-16)17-7-10-27(11-8-17)14-21-25-23(26-30-21)18-9-12-31-15-18/h3-6,9,12,15,17,20H,2,7-8,10-11,13-14H2,1H3/t20-/m1/s1.
What are the key properties of ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate?
ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate has a molecular weight of 443.54 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate is sourced from PubChem (CID 33367384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).