3-[[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]amino]methyl]benzonitrile

C22H23N5O2 — CID 75130954

IUPAC3-[[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]amino]methyl]benzonitrile
SMILESCOc1ccc(-c2noc(C3CC(NCc4cccc(C#N)c4)CN3C)n2)cc1
InChIInChI=1S/C22H23N5O2/c1-27-14-18(24-13-16-5-3-4-15(10-16)12-23)11-20(27)22-25-21(26-29-22)17-6-8-19(28-2)9-7-17/h3-10,18,20,24H,11,13-14H2,1-2H3
InChIKeyHRUZTNLBIVYXRG-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.15
Rot. Bonds6

About 3-[[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]amino]methyl]benzonitrile

3-[[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]amino]methyl]benzonitrile (PubChem CID 75130954) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-[[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]amino]methyl]benzonitrile
PubChem CID75130954
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name3-[[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]amino]methyl]benzonitrile
SMILESCOc1ccc(-c2noc(C3CC(NCc4cccc(C#N)c4)CN3C)n2)cc1
InChIInChI=1S/C22H23N5O2/c1-27-14-18(24-13-16-5-3-4-15(10-16)12-23)11-20(27)22-25-21(26-29-22)17-6-8-19(28-2)9-7-17/h3-10,18,20,24H,11,13-14H2,1-2H3
InChIKeyHRUZTNLBIVYXRG-UHFFFAOYSA-N
XLogP3.15
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-benzofuran-2-ylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-amine
CID 75130963
N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-1-phenylmethanesulfonamide
CID 25338586
1-(3-cyanophenyl)-3-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea
CID 74442718
4-cyano-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzamide
CID 74577397
4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide
CID 25338550
2-(4-methoxyphenyl)-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]acetamide
CID 74577385
3-[[(2S,4R)-4-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 26743710
N-[5-[5-[(2S)-1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
CID 51136873
(2S)-N-[(3-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95057872
4-methoxy-N-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzamide
CID 25338790
N-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-2-phenoxyacetamide
CID 74442693
N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzamide
CID 28960994

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]amino]methyl]benzonitrile (CID 75130954) is 3-[[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]amino]methyl]benzonitrile is COc1ccc(-c2noc(C3CC(NCc4cccc(C#N)c4)CN3C)n2)cc1.
What is the InChIKey of 3-[[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]amino]methyl]benzonitrile?
The InChIKey is HRUZTNLBIVYXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-27-14-18(24-13-16-5-3-4-15(10-16)12-23)11-20(27)22-25-21(26-29-22)17-6-8-19(28-2)9-7-17/h3-10,18,20,24H,11,13-14H2,1-2H3.
What are the key properties of 3-[[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]amino]methyl]benzonitrile?
3-[[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]amino]methyl]benzonitrile has a molecular weight of 389.46 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 75130954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).