3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

C21H22ClN3O3 — CID 8856305

IUPAC3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc([C@@H]2CCCN2Cc2nc(-c3ccc(Cl)cc3)no2)c(OC)c1
InChIInChI=1S/C21H22ClN3O3/c1-26-16-9-10-17(19(12-16)27-2)18-4-3-11-25(18)13-20-23-21(24-28-20)14-5-7-15(22)8-6-14/h5-10,12,18H,3-4,11,13H2,1-2H3/t18-/m0/s1
InChIKeyOMQZLBIUQCJQHL-SFHVURJKSA-N
MW399.88 g/mol
LogP4.74
Rot. Bonds6

About 3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 8856305) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID8856305
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc([C@@H]2CCCN2Cc2nc(-c3ccc(Cl)cc3)no2)c(OC)c1
InChIInChI=1S/C21H22ClN3O3/c1-26-16-9-10-17(19(12-16)27-2)18-4-3-11-25(18)13-20-23-21(24-28-20)14-5-7-15(22)8-6-14/h5-10,12,18H,3-4,11,13H2,1-2H3/t18-/m0/s1
InChIKeyOMQZLBIUQCJQHL-SFHVURJKSA-N
XLogP4.74
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8856027
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41303738
3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 51934667
3-(4-chlorophenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 55830718
3-(3-bromophenyl)-5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42921594
3-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 97006376
2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 94333445
methyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 26319599
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934740
5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934742
3-(furan-3-yl)-5-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95326732
3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 56818743

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (CID 8856305) is 3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is COc1ccc([C@@H]2CCCN2Cc2nc(-c3ccc(Cl)cc3)no2)c(OC)c1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is OMQZLBIUQCJQHL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-26-16-9-10-17(19(12-16)27-2)18-4-3-11-25(18)13-20-23-21(24-28-20)14-5-7-15(22)8-6-14/h5-10,12,18H,3-4,11,13H2,1-2H3/t18-/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 399.88 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 8856305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).