N-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine

C12H15N3OS — CID 79206848

IUPACN-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(-c2ccccc2SC)o1
InChIInChI=1S/C12H15N3OS/c1-3-13-8-11-14-15-12(16-11)9-6-4-5-7-10(9)17-2/h4-7,13H,3,8H2,1-2H3
InChIKeyONGFGVVIIBMKGT-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.57
Rot. Bonds5

About N-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine

N-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (PubChem CID 79206848) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is N-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
PubChem CID79206848
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC NameN-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(-c2ccccc2SC)o1
InChIInChI=1S/C12H15N3OS/c1-3-13-8-11-14-15-12(16-11)9-6-4-5-7-10(9)17-2/h4-7,13H,3,8H2,1-2H3
InChIKeyONGFGVVIIBMKGT-UHFFFAOYSA-N
XLogP2.57
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 79756384
1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methylpentan-2-ol
CID 106292907
N-[[5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 62137552
1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methylbutan-2-ol
CID 65106277
N-[[5-(1-phenylpropyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 62137199
N-[[5-(3-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 66474905
N-[[5-(2-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 114026372
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-methylsulfanylaniline
CID 103604907
[2-(5-propyl-1,3,4-oxadiazol-2-yl)phenyl]boronic acid
CID 58343827
N-[[5-(2-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 81461380
N-ethyl-2-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 62164993
N-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 60685576

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (CID 79206848) is N-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(-c2ccccc2SC)o1.
What is the InChIKey of N-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The InChIKey is ONGFGVVIIBMKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-3-13-8-11-14-15-12(16-11)9-6-4-5-7-10(9)17-2/h4-7,13H,3,8H2,1-2H3.
What are the key properties of N-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
N-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine has a molecular weight of 249.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 79206848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).