5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole

C18H18N4O — CID 95849667

IUPAC5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESc1ccc(CN2CC[C@H](c3nc(-c4ccncc4)no3)C2)cc1
InChIInChI=1S/C18H18N4O/c1-2-4-14(5-3-1)12-22-11-8-16(13-22)18-20-17(21-23-18)15-6-9-19-10-7-15/h1-7,9-10,16H,8,11-13H2/t16-/m0/s1
InChIKeyPUYIGATWCVSXBF-INIZCTEOSA-N
MW306.37 g/mol
LogP3.12
Rot. Bonds4

About 5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole

5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 95849667) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
PubChem CID95849667
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESc1ccc(CN2CC[C@H](c3nc(-c4ccncc4)no3)C2)cc1
InChIInChI=1S/C18H18N4O/c1-2-4-14(5-3-1)12-22-11-8-16(13-22)18-20-17(21-23-18)15-6-9-19-10-7-15/h1-7,9-10,16H,8,11-13H2/t16-/m0/s1
InChIKeyPUYIGATWCVSXBF-INIZCTEOSA-N
XLogP3.12
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.12
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-3-yl-1,2,4-oxadiazole
CID 95849653
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-[(3S)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95849685
3-(4-methylphenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95830116
5-[(3S)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 95830092
5-[(2R)-1-benzylpyrrolidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95147378
5-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 95849658
5-(1-benzylpiperidin-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 53191859
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
4-(1-benzylpyrrolidin-3-yl)pyridine
CID 11085844

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole (CID 95849667) is 5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole is c1ccc(CN2CC[C@H](c3nc(-c4ccncc4)no3)C2)cc1.
What is the InChIKey of 5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The InChIKey is PUYIGATWCVSXBF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N4O/c1-2-4-14(5-3-1)12-22-11-8-16(13-22)18-20-17(21-23-18)15-6-9-19-10-7-15/h1-7,9-10,16H,8,11-13H2/t16-/m0/s1.
What are the key properties of 5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole?
5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 306.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 95849667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).