ethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride

C14H18ClN3O3S — CID 52995027

IUPACethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride
SMILESCCOC(=O)CSc1nnc([C@@H](N)Cc2ccccc2)o1.Cl
InChIInChI=1S/C14H17N3O3S.ClH/c1-2-19-12(18)9-21-14-17-16-13(20-14)11(15)8-10-6-4-3-5-7-10;/h3-7,11H,2,8-9,15H2,1H3;1H/t11-;/m0./s1
InChIKeyRCJVSLUUBUBKFR-MERQFXBCSA-N
MW343.84 g/mol
LogP2.39
Rot. Bonds7

About ethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride

ethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride (PubChem CID 52995027) has the molecular formula C14H18ClN3O3S and a molecular weight of 343.84 g/mol. Its IUPAC name is ethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride
PubChem CID52995027
Molecular FormulaC14H18ClN3O3S
Molecular Weight343.84 g/mol
Exact Mass343.08
IUPAC Nameethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride
SMILESCCOC(=O)CSc1nnc([C@@H](N)Cc2ccccc2)o1.Cl
InChIInChI=1S/C14H17N3O3S.ClH/c1-2-19-12(18)9-21-14-17-16-13(20-14)11(15)8-10-6-4-3-5-7-10;/h3-7,11H,2,8-9,15H2,1H3;1H/t11-;/m0./s1
InChIKeyRCJVSLUUBUBKFR-MERQFXBCSA-N
XLogP2.39
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride with MolForge

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Related Compounds

2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diethylacetamide;hydrochloride
CID 6603485
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-dimethylacetamide chloride
CID 53314688
(1R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 6546261
ethyl 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 53265037
(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
2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine
CID 22694291
(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
methyl 2-[2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 4834828
2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide;hydrochloride
CID 73153134

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride (CID 52995027) is ethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride is CCOC(=O)CSc1nnc([C@@H](N)Cc2ccccc2)o1.Cl.
What is the InChIKey of ethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride?
The InChIKey is RCJVSLUUBUBKFR-MERQFXBCSA-N. The full InChI is InChI=1S/C14H17N3O3S.ClH/c1-2-19-12(18)9-21-14-17-16-13(20-14)11(15)8-10-6-4-3-5-7-10;/h3-7,11H,2,8-9,15H2,1H3;1H/t11-;/m0./s1.
What are the key properties of ethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride?
ethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride has a molecular weight of 343.84 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride is sourced from PubChem (CID 52995027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).