5-phenyl-3-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-oxadiazole

C18H24N4O — CID 133483076

IUPAC5-phenyl-3-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-oxadiazole
SMILESc1ccc(-c2nc(N3CCCCC(N4CCCC4)C3)no2)cc1
InChIInChI=1S/C18H24N4O/c1-2-8-15(9-3-1)17-19-18(20-23-17)22-13-5-4-10-16(14-22)21-11-6-7-12-21/h1-3,8-9,16H,4-7,10-14H2
InChIKeyUVYCPGZKGUMMSU-UHFFFAOYSA-N
MW312.42 g/mol
LogP3.19
Rot. Bonds3

About 5-phenyl-3-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-oxadiazole

5-phenyl-3-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-oxadiazole (PubChem CID 133483076) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 5-phenyl-3-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-phenyl-3-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-oxadiazole
PubChem CID133483076
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name5-phenyl-3-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-oxadiazole
SMILESc1ccc(-c2nc(N3CCCCC(N4CCCC4)C3)no2)cc1
InChIInChI=1S/C18H24N4O/c1-2-8-15(9-3-1)17-19-18(20-23-17)22-13-5-4-10-16(14-22)21-11-6-7-12-21/h1-3,8-9,16H,4-7,10-14H2
InChIKeyUVYCPGZKGUMMSU-UHFFFAOYSA-N
XLogP3.19
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-phenyl-3-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-oxadiazole (CID 133483076) is 5-phenyl-3-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-phenyl-3-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-phenyl-3-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-oxadiazole is c1ccc(-c2nc(N3CCCCC(N4CCCC4)C3)no2)cc1.
What is the InChIKey of 5-phenyl-3-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-oxadiazole?
The InChIKey is UVYCPGZKGUMMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-2-8-15(9-3-1)17-19-18(20-23-17)22-13-5-4-10-16(14-22)21-11-6-7-12-21/h1-3,8-9,16H,4-7,10-14H2.
What are the key properties of 5-phenyl-3-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-oxadiazole?
5-phenyl-3-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-oxadiazole has a molecular weight of 312.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 133483076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).