2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine

C13H15N3OS — CID 22694291

IUPAC2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine
SMILESC=CCSc1nnc(C(N)Cc2ccccc2)o1
InChIInChI=1S/C13H15N3OS/c1-2-8-18-13-16-15-12(17-13)11(14)9-10-6-4-3-5-7-10/h2-7,11H,1,8-9,14H2
InChIKeyLQNKTYURYVPSIA-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.59
Rot. Bonds6

About 2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine

2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine (PubChem CID 22694291) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine.

Molecular Properties

Compound Name2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine
PubChem CID22694291
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine
SMILESC=CCSc1nnc(C(N)Cc2ccccc2)o1
InChIInChI=1S/C13H15N3OS/c1-2-8-18-13-16-15-12(17-13)11(14)9-10-6-4-3-5-7-10/h2-7,11H,1,8-9,14H2
InChIKeyLQNKTYURYVPSIA-UHFFFAOYSA-N
XLogP2.59
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 42587067
(1R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 6546261
(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 937321
(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 663074
1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 3739605
1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride
CID 16876446
2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide chloride
CID 53314688
ethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 52995027
2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diethylacetamide chloride
CID 53346721
2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diethylacetamide;hydrochloride
CID 6603485
2-phenyl-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 82184349
2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 3367181

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine?
The IUPAC name of 2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine (CID 22694291) is 2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine.
What is the SMILES notation for 2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine?
The canonical SMILES for 2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine is C=CCSc1nnc(C(N)Cc2ccccc2)o1.
What is the InChIKey of 2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine?
The InChIKey is LQNKTYURYVPSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-8-18-13-16-15-12(17-13)11(14)9-10-6-4-3-5-7-10/h2-7,11H,1,8-9,14H2.
What are the key properties of 2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine?
2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine has a molecular weight of 261.35 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine is sourced from PubChem (CID 22694291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).