1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine

C15H21N3OS — CID 3736270

IUPAC1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine
SMILESCc1ccc(C)c(CSc2nnc(C(N)C(C)C)o2)c1
InChIInChI=1S/C15H21N3OS/c1-9(2)13(16)14-17-18-15(19-14)20-8-12-7-10(3)5-6-11(12)4/h5-7,9,13H,8,16H2,1-4H3
InChIKeyFPWNUFIDNOTHAK-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.63
Rot. Bonds5

About 1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine

1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine (PubChem CID 3736270) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine
PubChem CID3736270
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine
SMILESCc1ccc(C)c(CSc2nnc(C(N)C(C)C)o2)c1
InChIInChI=1S/C15H21N3OS/c1-9(2)13(16)14-17-18-15(19-14)20-8-12-7-10(3)5-6-11(12)4/h5-7,9,13H,8,16H2,1-4H3
InChIKeyFPWNUFIDNOTHAK-UHFFFAOYSA-N
XLogP3.63
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine?
The IUPAC name of 1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine (CID 3736270) is 1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine?
The canonical SMILES for 1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine is Cc1ccc(C)c(CSc2nnc(C(N)C(C)C)o2)c1.
What is the InChIKey of 1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine?
The InChIKey is FPWNUFIDNOTHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-9(2)13(16)14-17-18-15(19-14)20-8-12-7-10(3)5-6-11(12)4/h5-7,9,13H,8,16H2,1-4H3.
What are the key properties of 1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine?
1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine has a molecular weight of 291.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 3736270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).