(1S,2S)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine

C15H19N3O — CID 104900130

IUPAC(1S,2S)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCC[C@H](C)[C@H](N)c1nc(C2Cc3ccccc32)no1
InChIInChI=1S/C15H19N3O/c1-3-9(2)13(16)15-17-14(18-19-15)12-8-10-6-4-5-7-11(10)12/h4-7,9,12-13H,3,8,16H2,1-2H3/t9-,12?,13-/m0/s1
InChIKeyNSMUAZCSJHWAKW-SKGBEAKQSA-N
MW257.34 g/mol
LogP2.80
Rot. Bonds4

About (1S,2S)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine

(1S,2S)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (PubChem CID 104900130) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is (1S,2S)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name(1S,2S)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
PubChem CID104900130
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name(1S,2S)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCC[C@H](C)[C@H](N)c1nc(C2Cc3ccccc32)no1
InChIInChI=1S/C15H19N3O/c1-3-9(2)13(16)15-17-14(18-19-15)12-8-10-6-4-5-7-11(10)12/h4-7,9,12-13H,3,8,16H2,1-2H3/t9-,12?,13-/m0/s1
InChIKeyNSMUAZCSJHWAKW-SKGBEAKQSA-N
XLogP2.80
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

(1S)-2-methyl-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900106
1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 64981821
3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 64985646
3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 64985759
3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 64986127
(1S)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900174
1-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 65408598
(1S)-2-methyl-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104901605
3-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63350305
(1S)-1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107925138
(1R)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 104894658
(1R)-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565328

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The IUPAC name of (1S,2S)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (CID 104900130) is (1S,2S)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.
What is the SMILES notation for (1S,2S)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The canonical SMILES for (1S,2S)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is CC[C@H](C)[C@H](N)c1nc(C2Cc3ccccc32)no1.
What is the InChIKey of (1S,2S)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The InChIKey is NSMUAZCSJHWAKW-SKGBEAKQSA-N. The full InChI is InChI=1S/C15H19N3O/c1-3-9(2)13(16)15-17-14(18-19-15)12-8-10-6-4-5-7-11(10)12/h4-7,9,12-13H,3,8,16H2,1-2H3/t9-,12?,13-/m0/s1.
What are the key properties of (1S,2S)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
(1S,2S)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine has a molecular weight of 257.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 104900130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).