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

C18H20ClN3O2S — CID 118742065

IUPAC3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCOc1cccc(-c2noc(C3CCN(Cc4cccs4)C3)n2)c1.Cl
InChIInChI=1S/C18H19N3O2S.ClH/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;1H
InChIKeySKHXYJQSOCDTJE-UHFFFAOYSA-N
MW377.90 g/mol
LogP4.22
Rot. Bonds5

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

3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 118742065) has the molecular formula C18H20ClN3O2S and a molecular weight of 377.90 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
PubChem CID118742065
Molecular FormulaC18H20ClN3O2S
Molecular Weight377.90 g/mol
Exact Mass377.10
IUPAC Name3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCOc1cccc(-c2noc(C3CCN(Cc4cccs4)C3)n2)c1.Cl
InChIInChI=1S/C18H19N3O2S.ClH/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;1H
InChIKeySKHXYJQSOCDTJE-UHFFFAOYSA-N
XLogP4.22
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 54.22
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
CID 110259393
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-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120841699

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride (CID 118742065) is 3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride is COc1cccc(-c2noc(C3CCN(Cc4cccs4)C3)n2)c1.Cl.
What is the InChIKey of 3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is SKHXYJQSOCDTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S.ClH/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;1H.
What are the key properties of 3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 377.90 g/mol, XLogP of 4.22, 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;hydrochloride is sourced from PubChem (CID 118742065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).