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

C13H18ClN3OS — CID 6602828

IUPAC2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
SMILESCc1ccc(C)c(CSc2nnc(CCN)o2)c1.Cl
InChIInChI=1S/C13H17N3OS.ClH/c1-9-3-4-10(2)11(7-9)8-18-13-16-15-12(17-13)5-6-14;/h3-4,7H,5-6,8,14H2,1-2H3;1H
InChIKeySSBSKNYEZGHTQR-UHFFFAOYSA-N
MW299.83 g/mol
LogP2.90
Rot. Bonds5

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

2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride (PubChem CID 6602828) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is 2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
PubChem CID6602828
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
SMILESCc1ccc(C)c(CSc2nnc(CCN)o2)c1.Cl
InChIInChI=1S/C13H17N3OS.ClH/c1-9-3-4-10(2)11(7-9)8-18-13-16-15-12(17-13)5-6-14;/h3-4,7H,5-6,8,14H2,1-2H3;1H
InChIKeySSBSKNYEZGHTQR-UHFFFAOYSA-N
XLogP2.90
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride?
The IUPAC name of 2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride (CID 6602828) is 2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride is Cc1ccc(C)c(CSc2nnc(CCN)o2)c1.Cl.
What is the InChIKey of 2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride?
The InChIKey is SSBSKNYEZGHTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS.ClH/c1-9-3-4-10(2)11(7-9)8-18-13-16-15-12(17-13)5-6-14;/h3-4,7H,5-6,8,14H2,1-2H3;1H.
What are the key properties of 2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride?
2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride has a molecular weight of 299.83 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride is sourced from PubChem (CID 6602828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).