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

C21H22ClN3O2 — CID 55830718

IUPAC3-(4-chlorophenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1cccc(CC2CCCN2Cc2nc(-c3ccc(Cl)cc3)no2)c1
InChIInChI=1S/C21H22ClN3O2/c1-26-19-6-2-4-15(13-19)12-18-5-3-11-25(18)14-20-23-21(24-27-20)16-7-9-17(22)10-8-16/h2,4,6-10,13,18H,3,5,11-12,14H2,1H3
InChIKeyIQKKZQCHVFNFNJ-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.61
Rot. Bonds6

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

3-(4-chlorophenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 55830718) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID55830718
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name3-(4-chlorophenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1cccc(CC2CCCN2Cc2nc(-c3ccc(Cl)cc3)no2)c1
InChIInChI=1S/C21H22ClN3O2/c1-26-19-6-2-4-15(13-19)12-18-5-3-11-25(18)14-20-23-21(24-27-20)16-7-9-17(22)10-8-16/h2,4,6-10,13,18H,3,5,11-12,14H2,1H3
InChIKeyIQKKZQCHVFNFNJ-UHFFFAOYSA-N
XLogP4.61
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methoxyphenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 55829170
3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 8856305
[1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
CID 111103293
3-[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 110918967
(2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 124688617
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8856027
N-[[(2R)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide
CID 51937010
3-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 97006376
5-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 25486784
3-(4-chlorophenyl)-5-[[5-(3-methoxyphenyl)tetrazol-2-yl]methyl]-1,2,4-oxadiazole
CID 17497344
3-(3,4-dimethoxyphenyl)-5-[(2-ethylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 51223514
(4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 95154066

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (CID 55830718) is 3-(4-chlorophenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is COc1cccc(CC2CCCN2Cc2nc(-c3ccc(Cl)cc3)no2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is IQKKZQCHVFNFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-26-19-6-2-4-15(13-19)12-18-5-3-11-25(18)14-20-23-21(24-27-20)16-7-9-17(22)10-8-16/h2,4,6-10,13,18H,3,5,11-12,14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 383.88 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 55830718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).