5-(1-methylpyrrolidin-2-yl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole

C20H18N4O — CID 71060918

IUPAC5-(1-methylpyrrolidin-2-yl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole
SMILESCN1CCCC1c1nc(-c2ccc(C#Cc3ccncc3)cc2)no1
InChIInChI=1S/C20H18N4O/c1-24-14-2-3-18(24)20-22-19(23-25-20)17-8-6-15(7-9-17)4-5-16-10-12-21-13-11-16/h6-13,18H,2-3,14H2,1H3
InChIKeyCZAUDWNVVHDVNR-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.30
Rot. Bonds2

About 5-(1-methylpyrrolidin-2-yl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole

5-(1-methylpyrrolidin-2-yl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole (PubChem CID 71060918) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 5-(1-methylpyrrolidin-2-yl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-methylpyrrolidin-2-yl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole
PubChem CID71060918
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name5-(1-methylpyrrolidin-2-yl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole
SMILESCN1CCCC1c1nc(-c2ccc(C#Cc3ccncc3)cc2)no1
InChIInChI=1S/C20H18N4O/c1-24-14-2-3-18(24)20-22-19(23-25-20)17-8-6-15(7-9-17)4-5-16-10-12-21-13-11-16/h6-13,18H,2-3,14H2,1H3
InChIKeyCZAUDWNVVHDVNR-UHFFFAOYSA-N
XLogP3.30
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 90311416
5-[(2R)-1-(oxan-4-yl)pyrrolidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 99611541
5-[(2R)-1-benzylpyrrolidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95147378
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 86802363
3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 145056901
5-[1-(cyclopropylmethyl)piperidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 53191879
[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 91888691
3-(3H-benzimidazol-5-yl)-5-(1-methylazepan-2-yl)-1,2,4-oxadiazole
CID 72847122
5-[(2S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 77086922
5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-amine
CID 115077784
5-(1-methylazepan-2-yl)-3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazole
CID 70709448
5-(1-benzylpiperidin-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 53191859

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrrolidin-2-yl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1-methylpyrrolidin-2-yl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole (CID 71060918) is 5-(1-methylpyrrolidin-2-yl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-methylpyrrolidin-2-yl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-methylpyrrolidin-2-yl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole is CN1CCCC1c1nc(-c2ccc(C#Cc3ccncc3)cc2)no1.
What is the InChIKey of 5-(1-methylpyrrolidin-2-yl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is CZAUDWNVVHDVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-24-14-2-3-18(24)20-22-19(23-25-20)17-8-6-15(7-9-17)4-5-16-10-12-21-13-11-16/h6-13,18H,2-3,14H2,1H3.
What are the key properties of 5-(1-methylpyrrolidin-2-yl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole?
5-(1-methylpyrrolidin-2-yl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 330.39 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrrolidin-2-yl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 71060918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).