3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole

C18H19N3O2S — CID 110259393

IUPAC3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(C3CCN(Cc4cccs4)C3)n2)c1
InChIInChI=1S/C18H19N3O2S/c1-22-15-5-2-4-13(10-15)17-19-18(23-20-17)14-7-8-21(11-14)12-16-6-3-9-24-16/h2-6,9-10,14H,7-8,11-12H2,1H3
InChIKeyJABXVNZVZOFMOL-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.80
Rot. Bonds5

About 3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole

3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 110259393) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID110259393
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(C3CCN(Cc4cccs4)C3)n2)c1
InChIInChI=1S/C18H19N3O2S/c1-22-15-5-2-4-13(10-15)17-19-18(23-20-17)14-7-8-21(11-14)12-16-6-3-9-24-16/h2-6,9-10,14H,7-8,11-12H2,1H3
InChIKeyJABXVNZVZOFMOL-UHFFFAOYSA-N
XLogP3.80
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 118742065
3-(3-methoxyphenyl)-5-[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95829995
3-(3-methoxyphenyl)-5-[1-(2-phenoxyethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 110259408
5-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 95830030
5-cyclopropyl-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 19658006
3-(3-methoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
CID 45498956
3-(2-methylphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 127244653
N-cyclopentyl-2-[(3S)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]acetamide
CID 125001869
3-(3-methoxyphenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 99817783
3-(3-methoxyphenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 28805640
cyclopropyl-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 812728
(3-methoxyphenyl)-[(3R)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456109

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole (CID 110259393) is 3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole is COc1cccc(-c2noc(C3CCN(Cc4cccs4)C3)n2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is JABXVNZVZOFMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-22-15-5-2-4-13(10-15)17-19-18(23-20-17)14-7-8-21(11-14)12-16-6-3-9-24-16/h2-6,9-10,14H,7-8,11-12H2,1H3.
What are the key properties of 3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 341.44 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 110259393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).