3-methyl-4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline

C15H14N4OS — CID 43302926

IUPAC3-methyl-4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCc1cc(N)ccc1SCc1nc(-c2ccccn2)no1
InChIInChI=1S/C15H14N4OS/c1-10-8-11(16)5-6-13(10)21-9-14-18-15(19-20-14)12-4-2-3-7-17-12/h2-8H,9,16H2,1H3
InChIKeyWNCGCLJXIFUSCD-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.31
Rot. Bonds4

About 3-methyl-4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline

3-methyl-4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (PubChem CID 43302926) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-methyl-4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-methyl-4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
PubChem CID43302926
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name3-methyl-4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCc1cc(N)ccc1SCc1nc(-c2ccccn2)no1
InChIInChI=1S/C15H14N4OS/c1-10-8-11(16)5-6-13(10)21-9-14-18-15(19-20-14)12-4-2-3-7-17-12/h2-8H,9,16H2,1H3
InChIKeyWNCGCLJXIFUSCD-UHFFFAOYSA-N
XLogP3.31
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 3-methyl-4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (CID 43302926) is 3-methyl-4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-methyl-4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-methyl-4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is Cc1cc(N)ccc1SCc1nc(-c2ccccn2)no1.
What is the InChIKey of 3-methyl-4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The InChIKey is WNCGCLJXIFUSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-10-8-11(16)5-6-13(10)21-9-14-18-15(19-20-14)12-4-2-3-7-17-12/h2-8H,9,16H2,1H3.
What are the key properties of 3-methyl-4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
3-methyl-4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline has a molecular weight of 298.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43302926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).