1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine

C17H16FN3OS — CID 3739605

IUPAC1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
SMILESNC(Cc1ccccc1)c1nnc(SCc2cccc(F)c2)o1
InChIInChI=1S/C17H16FN3OS/c18-14-8-4-7-13(9-14)11-23-17-21-20-16(22-17)15(19)10-12-5-2-1-3-6-12/h1-9,15H,10-11,19H2
InChIKeyDHAYJIRPALSESL-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.74
Rot. Bonds6

About 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine

1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine (PubChem CID 3739605) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine.

Molecular Properties

Compound Name1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
PubChem CID3739605
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
SMILESNC(Cc1ccccc1)c1nnc(SCc2cccc(F)c2)o1
InChIInChI=1S/C17H16FN3OS/c18-14-8-4-7-13(9-14)11-23-17-21-20-16(22-17)15(19)10-12-5-2-1-3-6-12/h1-9,15H,10-11,19H2
InChIKeyDHAYJIRPALSESL-UHFFFAOYSA-N
XLogP3.74
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 42587067
(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 937321
1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride
CID 16876446
1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine;hydrochloride
CID 6457449
(1R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 6546261
(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 663074
2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine
CID 22694291
1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
CID 3802690
1-(3-fluorophenyl)-2-phenylethanamine
CID 60818791
2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide chloride
CID 53314688
(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 6602711
2-benzhydryl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 19060720

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine?
The IUPAC name of 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine (CID 3739605) is 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine.
What is the SMILES notation for 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine?
The canonical SMILES for 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine is NC(Cc1ccccc1)c1nnc(SCc2cccc(F)c2)o1.
What is the InChIKey of 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine?
The InChIKey is DHAYJIRPALSESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c18-14-8-4-7-13(9-14)11-23-17-21-20-16(22-17)15(19)10-12-5-2-1-3-6-12/h1-9,15H,10-11,19H2.
What are the key properties of 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine?
1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine has a molecular weight of 329.40 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine is sourced from PubChem (CID 3739605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).