ethane;3-pyridin-4-yl-5-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole

C21H28N4O — CID 143910207

IUPACethane;3-pyridin-4-yl-5-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole
SMILESCC.CC.c1cc(-c2noc(-c3ccc(N4CCCC4)cc3)n2)ccn1
InChIInChI=1S/C17H16N4O.2C2H6/c1-2-12-21(11-1)15-5-3-14(4-6-15)17-19-16(20-22-17)13-7-9-18-10-8-13;2*1-2/h3-10H,1-2,11-12H2;2*1-2H3
InChIKeyBUYMCSAPRLUKOO-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.45
Rot. Bonds3

About ethane;3-pyridin-4-yl-5-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole

ethane;3-pyridin-4-yl-5-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole (PubChem CID 143910207) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is ethane;3-pyridin-4-yl-5-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Nameethane;3-pyridin-4-yl-5-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole
PubChem CID143910207
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Nameethane;3-pyridin-4-yl-5-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole
SMILESCC.CC.c1cc(-c2noc(-c3ccc(N4CCCC4)cc3)n2)ccn1
InChIInChI=1S/C17H16N4O.2C2H6/c1-2-12-21(11-1)15-5-3-14(4-6-15)17-19-16(20-22-17)13-7-9-18-10-8-13;2*1-2/h3-10H,1-2,11-12H2;2*1-2H3
InChIKeyBUYMCSAPRLUKOO-UHFFFAOYSA-N
XLogP5.45
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;3-pyridin-4-yl-5-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole?
The IUPAC name of ethane;3-pyridin-4-yl-5-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole (CID 143910207) is ethane;3-pyridin-4-yl-5-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for ethane;3-pyridin-4-yl-5-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for ethane;3-pyridin-4-yl-5-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole is CC.CC.c1cc(-c2noc(-c3ccc(N4CCCC4)cc3)n2)ccn1.
What is the InChIKey of ethane;3-pyridin-4-yl-5-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole?
The InChIKey is BUYMCSAPRLUKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O.2C2H6/c1-2-12-21(11-1)15-5-3-14(4-6-15)17-19-16(20-22-17)13-7-9-18-10-8-13;2*1-2/h3-10H,1-2,11-12H2;2*1-2H3.
What are the key properties of ethane;3-pyridin-4-yl-5-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole?
ethane;3-pyridin-4-yl-5-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole has a molecular weight of 352.48 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-pyridin-4-yl-5-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 143910207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).