5-[(2S)-hexan-2-yl]-3-[(E)-1-(2-methylphenyl)prop-1-enyl]-1,2,4-oxadiazole

C18H24N2O — CID 145056506

IUPAC5-[(2S)-hexan-2-yl]-3-[(E)-1-(2-methylphenyl)prop-1-enyl]-1,2,4-oxadiazole
SMILESC/C=C(/c1noc([C@@H](C)CCCC)n1)c1ccccc1C
InChIInChI=1S/C18H24N2O/c1-5-7-10-14(4)18-19-17(20-21-18)15(6-2)16-12-9-8-11-13(16)3/h6,8-9,11-12,14H,5,7,10H2,1-4H3/b15-6+/t14-/m0/s1
InChIKeyBLVRJWBZRQCDAK-ULIPXBITSA-N
MW284.40 g/mol
LogP5.12
Rot. Bonds6

About 5-[(2S)-hexan-2-yl]-3-[(E)-1-(2-methylphenyl)prop-1-enyl]-1,2,4-oxadiazole

5-[(2S)-hexan-2-yl]-3-[(E)-1-(2-methylphenyl)prop-1-enyl]-1,2,4-oxadiazole (PubChem CID 145056506) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 5-[(2S)-hexan-2-yl]-3-[(E)-1-(2-methylphenyl)prop-1-enyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2S)-hexan-2-yl]-3-[(E)-1-(2-methylphenyl)prop-1-enyl]-1,2,4-oxadiazole
PubChem CID145056506
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name5-[(2S)-hexan-2-yl]-3-[(E)-1-(2-methylphenyl)prop-1-enyl]-1,2,4-oxadiazole
SMILESC/C=C(/c1noc([C@@H](C)CCCC)n1)c1ccccc1C
InChIInChI=1S/C18H24N2O/c1-5-7-10-14(4)18-19-17(20-21-18)15(6-2)16-12-9-8-11-13(16)3/h6,8-9,11-12,14H,5,7,10H2,1-4H3/b15-6+/t14-/m0/s1
InChIKeyBLVRJWBZRQCDAK-ULIPXBITSA-N
XLogP5.12
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.40
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[(2S)-hexan-2-yl]-3-[(E)-1-(2-methylphenyl)prop-1-enyl]-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-hexan-2-yl]-3-[(E)-1-(2-methylphenyl)prop-1-enyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(2S)-hexan-2-yl]-3-[(E)-1-(2-methylphenyl)prop-1-enyl]-1,2,4-oxadiazole (CID 145056506) is 5-[(2S)-hexan-2-yl]-3-[(E)-1-(2-methylphenyl)prop-1-enyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2S)-hexan-2-yl]-3-[(E)-1-(2-methylphenyl)prop-1-enyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2S)-hexan-2-yl]-3-[(E)-1-(2-methylphenyl)prop-1-enyl]-1,2,4-oxadiazole is C/C=C(/c1noc([C@@H](C)CCCC)n1)c1ccccc1C.
What is the InChIKey of 5-[(2S)-hexan-2-yl]-3-[(E)-1-(2-methylphenyl)prop-1-enyl]-1,2,4-oxadiazole?
The InChIKey is BLVRJWBZRQCDAK-ULIPXBITSA-N. The full InChI is InChI=1S/C18H24N2O/c1-5-7-10-14(4)18-19-17(20-21-18)15(6-2)16-12-9-8-11-13(16)3/h6,8-9,11-12,14H,5,7,10H2,1-4H3/b15-6+/t14-/m0/s1.
What are the key properties of 5-[(2S)-hexan-2-yl]-3-[(E)-1-(2-methylphenyl)prop-1-enyl]-1,2,4-oxadiazole?
5-[(2S)-hexan-2-yl]-3-[(E)-1-(2-methylphenyl)prop-1-enyl]-1,2,4-oxadiazole has a molecular weight of 284.40 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-hexan-2-yl]-3-[(E)-1-(2-methylphenyl)prop-1-enyl]-1,2,4-oxadiazole is sourced from PubChem (CID 145056506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).