2-(dimethylamino)ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate;hydrochloride

C16H22ClN3O3S — CID 3046116

IUPAC2-(dimethylamino)ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate;hydrochloride
SMILESCC(SCc1nc(-c2ccccc2)no1)C(=O)OCCN(C)C.Cl
InChIInChI=1S/C16H21N3O3S.ClH/c1-12(16(20)21-10-9-19(2)3)23-11-14-17-15(18-22-14)13-7-5-4-6-8-13;/h4-8,12H,9-11H2,1-3H3;1H
InChIKeyFKYDTABNTLTPEW-UHFFFAOYSA-N
MW371.89 g/mol
LogP2.88
Rot. Bonds8

About 2-(dimethylamino)ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate;hydrochloride

2-(dimethylamino)ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate;hydrochloride (PubChem CID 3046116) has the molecular formula C16H22ClN3O3S and a molecular weight of 371.89 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate;hydrochloride.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate;hydrochloride
PubChem CID3046116
Molecular FormulaC16H22ClN3O3S
Molecular Weight371.89 g/mol
Exact Mass371.11
IUPAC Name2-(dimethylamino)ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate;hydrochloride
SMILESCC(SCc1nc(-c2ccccc2)no1)C(=O)OCCN(C)C.Cl
InChIInChI=1S/C16H21N3O3S.ClH/c1-12(16(20)21-10-9-19(2)3)23-11-14-17-15(18-22-14)13-7-5-4-6-8-13;/h4-8,12H,9-11H2,1-3H3;1H
InChIKeyFKYDTABNTLTPEW-UHFFFAOYSA-N
XLogP2.88
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(dimethylamino)ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate;hydrochloride with MolForge

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Related Compounds

N-methyl-2-morpholin-4-yl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 16190731
Propanoic acid, 3-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)-, ethyl ester
CID 3046112
Propanoic acid, 3-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)-
CID 3046113
Propanoic acid, 2-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)-, ethyl ester, (+-)-
CID 3046114
Propanoic acid, 2-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)-, (+-)-
CID 3046115
Glycine, N-(1-oxo-2-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)propyl)-, ethyl ester, (+-)-
CID 3046120
Glycine, N-(1-oxo-2-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)propyl)-, (+-)-
CID 3046121
Glycine, N-(1-oxo-2-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)propyl)-, 2-(dimethylamino)ethyl ester, (+-)-
CID 3046122
Glycine, N-(1-oxo-2-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)propyl)-, 2-(diethylamino)ethyl ester, (+-)-
CID 3046123
Ethanamine, N,N-dimethyl-2-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)-, monohydrochloride
CID 3046125
N-methyl-3-morpholin-4-yl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine
CID 16191075
2-(diethylamino)ethyl (5Z)-N-hydroxy-3-phenyl-1,2,4-oxadiazole-5-carboximidothioate
CID 135789913

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate;hydrochloride?
The IUPAC name of 2-(dimethylamino)ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate;hydrochloride (CID 3046116) is 2-(dimethylamino)ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate;hydrochloride.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate;hydrochloride?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate;hydrochloride is CC(SCc1nc(-c2ccccc2)no1)C(=O)OCCN(C)C.Cl.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate;hydrochloride?
The InChIKey is FKYDTABNTLTPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S.ClH/c1-12(16(20)21-10-9-19(2)3)23-11-14-17-15(18-22-14)13-7-5-4-6-8-13;/h4-8,12H,9-11H2,1-3H3;1H.
What are the key properties of 2-(dimethylamino)ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate;hydrochloride?
2-(dimethylamino)ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate;hydrochloride has a molecular weight of 371.89 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate;hydrochloride is sourced from PubChem (CID 3046116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).