3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine

C13H17N3OS — CID 106847414

IUPAC3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCSc1ccc(-c2noc(C(C)C(C)N)n2)cc1
InChIInChI=1S/C13H17N3OS/c1-8(9(2)14)13-15-12(16-17-13)10-4-6-11(18-3)7-5-10/h4-9H,14H2,1-3H3
InChIKeyLUAFBBQPKOCLAF-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.91
Rot. Bonds4

About 3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine

3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 106847414) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID106847414
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCSc1ccc(-c2noc(C(C)C(C)N)n2)cc1
InChIInChI=1S/C13H17N3OS/c1-8(9(2)14)13-15-12(16-17-13)10-4-6-11(18-3)7-5-10/h4-9H,14H2,1-3H3
InChIKeyLUAFBBQPKOCLAF-UHFFFAOYSA-N
XLogP2.91
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
CID 120833726
(1R)-2,2-dimethyl-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 106847396
(1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565672
(R)-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 106847418
3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride
CID 120835072
4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106850702
4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 106849937
3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63351950
methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841371
3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 106850058

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 106847414) is 3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CSc1ccc(-c2noc(C(C)C(C)N)n2)cc1.
What is the InChIKey of 3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is LUAFBBQPKOCLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-8(9(2)14)13-15-12(16-17-13)10-4-6-11(18-3)7-5-10/h4-9H,14H2,1-3H3.
What are the key properties of 3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 263.37 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 106847414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).