1-(4-methylsulfanylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine

C13H17N3OS — CID 106395806

IUPAC1-(4-methylsulfanylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine
SMILESCSc1ccc(C(C)NCCc2ncon2)cc1
InChIInChI=1S/C13H17N3OS/c1-10(11-3-5-12(18-2)6-4-11)14-8-7-13-15-9-17-16-13/h3-6,9-10,14H,7-8H2,1-2H3
InChIKeyHNKSQQREKYZZPU-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.68
Rot. Bonds6

About 1-(4-methylsulfanylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine

1-(4-methylsulfanylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine (PubChem CID 106395806) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine
PubChem CID106395806
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name1-(4-methylsulfanylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine
SMILESCSc1ccc(C(C)NCCc2ncon2)cc1
InChIInChI=1S/C13H17N3OS/c1-10(11-3-5-12(18-2)6-4-11)14-8-7-13-15-9-17-16-13/h3-6,9-10,14H,7-8H2,1-2H3
InChIKeyHNKSQQREKYZZPU-UHFFFAOYSA-N
XLogP2.68
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 106395538
1-(3-fluoro-4-methylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine
CID 106395709
5-[1-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethyl]benzene-1,3-diol
CID 106396467
N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 106395308
1-(3-bromophenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine
CID 106395346
N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-3-yn-2-amine
CID 106400759
1-(4-methylsulfanylphenyl)-N-(2-pyridin-4-ylethyl)ethanamine
CID 54943643
3-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]butan-1-amine
CID 43193079
1-(4-methylsulfanylphenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63241921
2-[1-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethyl]phenol
CID 114183507
N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 106395347
N-[2-(4-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 43103247

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine?
The IUPAC name of 1-(4-methylsulfanylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine (CID 106395806) is 1-(4-methylsulfanylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine is CSc1ccc(C(C)NCCc2ncon2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine?
The InChIKey is HNKSQQREKYZZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-10(11-3-5-12(18-2)6-4-11)14-8-7-13-15-9-17-16-13/h3-6,9-10,14H,7-8H2,1-2H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine?
1-(4-methylsulfanylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine has a molecular weight of 263.37 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine is sourced from PubChem (CID 106395806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).