3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butan-1-amine

C14H18N2OS — CID 66227894

IUPAC3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butan-1-amine
SMILESCC(CCN)SCc1coc(-c2ccccc2)n1
InChIInChI=1S/C14H18N2OS/c1-11(7-8-15)18-10-13-9-17-14(16-13)12-5-3-2-4-6-12/h2-6,9,11H,7-8,10,15H2,1H3
InChIKeyQSGWIJNZKKIRDI-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.31
Rot. Bonds6

About 3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butan-1-amine

3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butan-1-amine (PubChem CID 66227894) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butan-1-amine
PubChem CID66227894
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butan-1-amine
SMILESCC(CCN)SCc1coc(-c2ccccc2)n1
InChIInChI=1S/C14H18N2OS/c1-11(7-8-15)18-10-13-9-17-14(16-13)12-5-3-2-4-6-12/h2-6,9,11H,7-8,10,15H2,1H3
InChIKeyQSGWIJNZKKIRDI-UHFFFAOYSA-N
XLogP3.31
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butan-1-amine?
The IUPAC name of 3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butan-1-amine (CID 66227894) is 3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butan-1-amine is CC(CCN)SCc1coc(-c2ccccc2)n1.
What is the InChIKey of 3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butan-1-amine?
The InChIKey is QSGWIJNZKKIRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-11(7-8-15)18-10-13-9-17-14(16-13)12-5-3-2-4-6-12/h2-6,9,11H,7-8,10,15H2,1H3.
What are the key properties of 3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butan-1-amine?
3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butan-1-amine has a molecular weight of 262.38 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butan-1-amine is sourced from PubChem (CID 66227894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).