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

C17H16ClN3OS — CID 663074

IUPAC(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
SMILESN[C@@H](Cc1ccccc1)c1nnc(SCc2ccccc2Cl)o1
InChIInChI=1S/C17H16ClN3OS/c18-14-9-5-4-8-13(14)11-23-17-21-20-16(22-17)15(19)10-12-6-2-1-3-7-12/h1-9,15H,10-11,19H2/t15-/m0/s1
InChIKeyZDZBVNSIGYFVID-HNNXBMFYSA-N
MW345.86 g/mol
LogP4.26
Rot. Bonds6

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

(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine (PubChem CID 663074) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is (1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine.

Molecular Properties

Compound Name(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
PubChem CID663074
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
SMILESN[C@@H](Cc1ccccc1)c1nnc(SCc2ccccc2Cl)o1
InChIInChI=1S/C17H16ClN3OS/c18-14-9-5-4-8-13(14)11-23-17-21-20-16(22-17)15(19)10-12-6-2-1-3-7-12/h1-9,15H,10-11,19H2/t15-/m0/s1
InChIKeyZDZBVNSIGYFVID-HNNXBMFYSA-N
XLogP4.26
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine with MolForge

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Related Compounds

1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride
CID 16876446
[(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium
CID 6956006
(1R)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 42587067
1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 3464937
1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 163331704
(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
1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 3739605
2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine
CID 22694291
[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium
CID 4917426
1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
CID 3256534
2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide chloride
CID 53314688

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine?
The IUPAC name of (1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine (CID 663074) is (1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine.
What is the SMILES notation for (1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine?
The canonical SMILES for (1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine is N[C@@H](Cc1ccccc1)c1nnc(SCc2ccccc2Cl)o1.
What is the InChIKey of (1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine?
The InChIKey is ZDZBVNSIGYFVID-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c18-14-9-5-4-8-13(14)11-23-17-21-20-16(22-17)15(19)10-12-6-2-1-3-7-12/h1-9,15H,10-11,19H2/t15-/m0/s1.
What are the key properties of (1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine?
(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine has a molecular weight of 345.86 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine is sourced from PubChem (CID 663074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).