S-[1-(dimethylamino)ethyl] 2-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanethioate;hydrochloride

C16H22ClN3O2S — CID 21388369

IUPACS-[1-(dimethylamino)ethyl] 2-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanethioate;hydrochloride
SMILESCC(Cc1nc(-c2ccccc2)no1)C(=O)SC(C)N(C)C.Cl
InChIInChI=1S/C16H21N3O2S.ClH/c1-11(16(20)22-12(2)19(3)4)10-14-17-15(18-21-14)13-8-6-5-7-9-13;/h5-9,11-12H,10H2,1-4H3;1H
InChIKeyDRHPFDYKUCQZEA-UHFFFAOYSA-N
MW355.89 g/mol
LogP3.50
Rot. Bonds6

About S-[1-(dimethylamino)ethyl] 2-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanethioate;hydrochloride

S-[1-(dimethylamino)ethyl] 2-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanethioate;hydrochloride (PubChem CID 21388369) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is S-[1-(dimethylamino)ethyl] 2-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanethioate;hydrochloride.

Molecular Properties

Compound NameS-[1-(dimethylamino)ethyl] 2-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanethioate;hydrochloride
PubChem CID21388369
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC NameS-[1-(dimethylamino)ethyl] 2-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanethioate;hydrochloride
SMILESCC(Cc1nc(-c2ccccc2)no1)C(=O)SC(C)N(C)C.Cl
InChIInChI=1S/C16H21N3O2S.ClH/c1-11(16(20)22-12(2)19(3)4)10-14-17-15(18-21-14)13-8-6-5-7-9-13;/h5-9,11-12H,10H2,1-4H3;1H
InChIKeyDRHPFDYKUCQZEA-UHFFFAOYSA-N
XLogP3.50
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[1-(dimethylamino)ethyl] 2-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanethioate;hydrochloride?
The IUPAC name of S-[1-(dimethylamino)ethyl] 2-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanethioate;hydrochloride (CID 21388369) is S-[1-(dimethylamino)ethyl] 2-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanethioate;hydrochloride.
What is the SMILES notation for S-[1-(dimethylamino)ethyl] 2-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanethioate;hydrochloride?
The canonical SMILES for S-[1-(dimethylamino)ethyl] 2-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanethioate;hydrochloride is CC(Cc1nc(-c2ccccc2)no1)C(=O)SC(C)N(C)C.Cl.
What is the InChIKey of S-[1-(dimethylamino)ethyl] 2-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanethioate;hydrochloride?
The InChIKey is DRHPFDYKUCQZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S.ClH/c1-11(16(20)22-12(2)19(3)4)10-14-17-15(18-21-14)13-8-6-5-7-9-13;/h5-9,11-12H,10H2,1-4H3;1H.
What are the key properties of S-[1-(dimethylamino)ethyl] 2-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanethioate;hydrochloride?
S-[1-(dimethylamino)ethyl] 2-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanethioate;hydrochloride has a molecular weight of 355.89 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(dimethylamino)ethyl] 2-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanethioate;hydrochloride is sourced from PubChem (CID 21388369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).