5-[(3S)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole

C21H24N4O — CID 95849685

IUPAC5-[(3S)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESCC(C)c1ccc(CN2CC[C@H](c3nc(-c4ccncc4)no3)C2)cc1
InChIInChI=1S/C21H24N4O/c1-15(2)17-5-3-16(4-6-17)13-25-12-9-19(14-25)21-23-20(24-26-21)18-7-10-22-11-8-18/h3-8,10-11,15,19H,9,12-14H2,1-2H3/t19-/m0/s1
InChIKeyRKGGJJGXCUWKKJ-IBGZPJMESA-N
MW348.45 g/mol
LogP4.24
Rot. Bonds5

About 5-[(3S)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole

5-[(3S)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 95849685) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 5-[(3S)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3S)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
PubChem CID95849685
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name5-[(3S)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESCC(C)c1ccc(CN2CC[C@H](c3nc(-c4ccncc4)no3)C2)cc1
InChIInChI=1S/C21H24N4O/c1-15(2)17-5-3-16(4-6-17)13-25-12-9-19(14-25)21-23-20(24-26-21)18-7-10-22-11-8-18/h3-8,10-11,15,19H,9,12-14H2,1-2H3/t19-/m0/s1
InChIKeyRKGGJJGXCUWKKJ-IBGZPJMESA-N
XLogP4.24
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95849680
5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95849667
5-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 92568601
5-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 110235458
5-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 95849658
3-(4-methylphenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95830116
5-[(3R)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 92751718
5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 95849653
5-[(3S)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 95830092
5-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)
CID 117074418
2-ethyl-1-[(3R)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 1454190
5-[1-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 133294642

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3S)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole (CID 95849685) is 5-[(3S)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3S)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3S)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole is CC(C)c1ccc(CN2CC[C@H](c3nc(-c4ccncc4)no3)C2)cc1.
What is the InChIKey of 5-[(3S)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The InChIKey is RKGGJJGXCUWKKJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N4O/c1-15(2)17-5-3-16(4-6-17)13-25-12-9-19(14-25)21-23-20(24-26-21)18-7-10-22-11-8-18/h3-8,10-11,15,19H,9,12-14H2,1-2H3/t19-/m0/s1.
What are the key properties of 5-[(3S)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole?
5-[(3S)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 348.45 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 95849685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).