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

C13H17N3OS — CID 107565672

IUPAC(1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC[C@@H](N)c1nc(-c2ccc(SC)cc2)no1
InChIInChI=1S/C13H17N3OS/c1-3-4-11(14)13-15-12(16-17-13)9-5-7-10(18-2)8-6-9/h5-8,11H,3-4,14H2,1-2H3/t11-/m1/s1
InChIKeyFRUCLBNKDKGEBD-LLVKDONJSA-N
MW263.37 g/mol
LogP3.26
Rot. Bonds5

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

(1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 107565672) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is (1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name(1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID107565672
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name(1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC[C@@H](N)c1nc(-c2ccc(SC)cc2)no1
InChIInChI=1S/C13H17N3OS/c1-3-4-11(14)13-15-12(16-17-13)9-5-7-10(18-2)8-6-9/h5-8,11H,3-4,14H2,1-2H3/t11-/m1/s1
InChIKeyFRUCLBNKDKGEBD-LLVKDONJSA-N
XLogP3.26
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-isopropyl-2-[(4-methylphenyl)thio]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 2219800
5-{1-[(4-Methylphenyl)thio]ethyl}-3-phenyl-1,2,4-oxadiazole
CID 2977853
L-Lysine, mono(2-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)propanoate)
CID 3046118
4-{3-[4-(Methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}piperidine
CID 2761149
N-isopropyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(phenylthio)acetamide
CID 2226307
4-methyl-N-{1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}benzenesulfonamide
CID 6458775
(1S)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentane-1,5-diamine;hydrochloride
CID 168282584
N-[1-(4-methylsulfanylphenyl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 45904437
2-methyl-N-(2-methylpropyl)-N-({3-[4-(methylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)propan-1-amine
CID 46923375
N-benzyl-N-({3-[4-(methylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)propan-2-amine
CID 46923377
N-[4-(methylsulfonyl)benzyl]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 46984346
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine
CID 47034347

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of (1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 107565672) is (1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for (1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for (1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCC[C@@H](N)c1nc(-c2ccc(SC)cc2)no1.
What is the InChIKey of (1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is FRUCLBNKDKGEBD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-4-11(14)13-15-12(16-17-13)9-5-7-10(18-2)8-6-9/h5-8,11H,3-4,14H2,1-2H3/t11-/m1/s1.
What are the key properties of (1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
(1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 263.37 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 107565672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).