3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine

C15H21N3OS — CID 106850058

IUPAC3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCSc1ccc(-c2noc(C(CC)C(C)N)n2)cc1
InChIInChI=1S/C15H21N3OS/c1-4-13(10(3)16)15-17-14(18-19-15)11-6-8-12(9-7-11)20-5-2/h6-10,13H,4-5,16H2,1-3H3
InChIKeyXONBGSKXIGXZBZ-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.69
Rot. Bonds6

About 3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine

3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (PubChem CID 106850058) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine.

Molecular Properties

Compound Name3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
PubChem CID106850058
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCSc1ccc(-c2noc(C(CC)C(C)N)n2)cc1
InChIInChI=1S/C15H21N3OS/c1-4-13(10(3)16)15-17-14(18-19-15)11-6-8-12(9-7-11)20-5-2/h6-10,13H,4-5,16H2,1-3H3
InChIKeyXONBGSKXIGXZBZ-UHFFFAOYSA-N
XLogP3.69
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 106850000
(1R)-1-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565674
(1R)-1-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106847546
2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 106109420
3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
CID 106847684
5-chloro-3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazole
CID 106849376
3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106847414
3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63347498
(1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106847309
1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106847341
2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 96663539
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63345437

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The IUPAC name of 3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (CID 106850058) is 3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine.
What is the SMILES notation for 3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The canonical SMILES for 3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine is CCSc1ccc(-c2noc(C(CC)C(C)N)n2)cc1.
What is the InChIKey of 3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The InChIKey is XONBGSKXIGXZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-4-13(10(3)16)15-17-14(18-19-15)11-6-8-12(9-7-11)20-5-2/h6-10,13H,4-5,16H2,1-3H3.
What are the key properties of 3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine has a molecular weight of 291.42 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine is sourced from PubChem (CID 106850058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).