5-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole

C21H20ClN3O4 — CID 95830030

IUPAC5-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc([C@H]3CCN(Cc4cc5c(cc4Cl)OCO5)C3)n2)c1
InChIInChI=1S/C21H20ClN3O4/c1-26-16-4-2-3-13(7-16)20-23-21(29-24-20)14-5-6-25(10-14)11-15-8-18-19(9-17(15)22)28-12-27-18/h2-4,7-9,14H,5-6,10-12H2,1H3/t14-/m0/s1
InChIKeyLJMUMBJHJBJRDW-AWEZNQCLSA-N
MW413.86 g/mol
LogP4.12
Rot. Bonds5

About 5-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole

5-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 95830030) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 5-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID95830030
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name5-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc([C@H]3CCN(Cc4cc5c(cc4Cl)OCO5)C3)n2)c1
InChIInChI=1S/C21H20ClN3O4/c1-26-16-4-2-3-13(7-16)20-23-21(29-24-20)14-5-6-25(10-14)11-15-8-18-19(9-17(15)22)28-12-27-18/h2-4,7-9,14H,5-6,10-12H2,1H3/t14-/m0/s1
InChIKeyLJMUMBJHJBJRDW-AWEZNQCLSA-N
XLogP4.12
TPSA69.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 118742065
3-(3-methoxyphenyl)-5-[1-(2-phenoxyethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 110259408
3-(3-methoxyphenyl)-5-[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95829995
5-cyclopropyl-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 19658006
5-[(3R)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 129346756
N-cyclopentyl-2-[(3S)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]acetamide
CID 125001869
1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 3348960
2-(3-methoxyphenyl)-1-[(3R)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 1454443
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
3-(1,3-benzodioxol-5-yl)-5-[[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 28734557

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole (CID 95830030) is 5-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole is COc1cccc(-c2noc([C@H]3CCN(Cc4cc5c(cc4Cl)OCO5)C3)n2)c1.
What is the InChIKey of 5-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is LJMUMBJHJBJRDW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-26-16-4-2-3-13(7-16)20-23-21(29-24-20)14-5-6-25(10-14)11-15-8-18-19(9-17(15)22)28-12-27-18/h2-4,7-9,14H,5-6,10-12H2,1H3/t14-/m0/s1.
What are the key properties of 5-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole?
5-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 413.86 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 95830030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).