5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole

C18H20N2OS — CID 2741986

IUPAC5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCC(C)Cc1ccc(C(C)c2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C18H20N2OS/c1-12(2)11-14-6-8-15(9-7-14)13(3)18-19-17(20-21-18)16-5-4-10-22-16/h4-10,12-13H,11H2,1-3H3
InChIKeyGPBHENHTDZKFKV-UHFFFAOYSA-N
MW312.44 g/mol
LogP5.15
Rot. Bonds5

About 5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole

5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 2741986) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID2741986
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCC(C)Cc1ccc(C(C)c2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C18H20N2OS/c1-12(2)11-14-6-8-15(9-7-14)13(3)18-19-17(20-21-18)16-5-4-10-22-16/h4-10,12-13H,11H2,1-3H3
InChIKeyGPBHENHTDZKFKV-UHFFFAOYSA-N
XLogP5.15
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.44
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole (CID 2741986) is 5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole is CC(C)Cc1ccc(C(C)c2nc(-c3cccs3)no2)cc1.
What is the InChIKey of 5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is GPBHENHTDZKFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-12(2)11-14-6-8-15(9-7-14)13(3)18-19-17(20-21-18)16-5-4-10-22-16/h4-10,12-13H,11H2,1-3H3.
What are the key properties of 5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 312.44 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 2741986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).