N,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine;hydrochloride

C13H18ClN3OS — CID 3046125

IUPACN,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine;hydrochloride
SMILESCN(C)CCSCc1nc(-c2ccccc2)no1.Cl
InChIInChI=1S/C13H17N3OS.ClH/c1-16(2)8-9-18-10-12-14-13(15-17-12)11-6-4-3-5-7-11;/h3-7H,8-10H2,1-2H3;1H
InChIKeyOQKPNEAOHBFDRP-UHFFFAOYSA-N
MW299.83 g/mol
LogP2.95
Rot. Bonds6

About N,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine;hydrochloride

N,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine;hydrochloride (PubChem CID 3046125) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is N,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine;hydrochloride
PubChem CID3046125
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC NameN,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine;hydrochloride
SMILESCN(C)CCSCc1nc(-c2ccccc2)no1.Cl
InChIInChI=1S/C13H17N3OS.ClH/c1-16(2)8-9-18-10-12-14-13(15-17-12)11-6-4-3-5-7-11;/h3-7H,8-10H2,1-2H3;1H
InChIKeyOQKPNEAOHBFDRP-UHFFFAOYSA-N
XLogP2.95
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine;hydrochloride?
The IUPAC name of N,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine;hydrochloride (CID 3046125) is N,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine;hydrochloride.
What is the SMILES notation for N,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine;hydrochloride?
The canonical SMILES for N,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine;hydrochloride is CN(C)CCSCc1nc(-c2ccccc2)no1.Cl.
What is the InChIKey of N,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine;hydrochloride?
The InChIKey is OQKPNEAOHBFDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS.ClH/c1-16(2)8-9-18-10-12-14-13(15-17-12)11-6-4-3-5-7-11;/h3-7H,8-10H2,1-2H3;1H.
What are the key properties of N,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine;hydrochloride?
N,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine;hydrochloride has a molecular weight of 299.83 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine;hydrochloride is sourced from PubChem (CID 3046125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).