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

C15H21N3OS — CID 663206

IUPAC(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine
SMILESCc1ccc(C)c(CSc2nnc([C@@H](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/t13-/m0/s1
InChIKeyFPWNUFIDNOTHAK-ZDUSSCGKSA-N
MW291.42 g/mol
LogP3.63
Rot. Bonds5

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

(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine (PubChem CID 663206) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is (1S)-1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine
PubChem CID663206
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine
SMILESCc1ccc(C)c(CSc2nnc([C@@H](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/t13-/m0/s1
InChIKeyFPWNUFIDNOTHAK-ZDUSSCGKSA-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 (1S)-1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine?
The IUPAC name of (1S)-1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine (CID 663206) is (1S)-1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine.
What is the SMILES notation for (1S)-1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine?
The canonical SMILES for (1S)-1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine is Cc1ccc(C)c(CSc2nnc([C@@H](N)C(C)C)o2)c1.
What is the InChIKey of (1S)-1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine?
The InChIKey is FPWNUFIDNOTHAK-ZDUSSCGKSA-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/t13-/m0/s1.
What are the key properties of (1S)-1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine?
(1S)-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 (1S)-1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 663206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).