3-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]propan-1-amine

C13H16N2OS — CID 66220273

IUPAC3-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]propan-1-amine
SMILESNCCCSCc1cc(-c2ccccc2)on1
InChIInChI=1S/C13H16N2OS/c14-7-4-8-17-10-12-9-13(16-15-12)11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10,14H2
InChIKeyNIROHMCJEPCLAH-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.92
Rot. Bonds6

About 3-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]propan-1-amine

3-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]propan-1-amine (PubChem CID 66220273) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]propan-1-amine
PubChem CID66220273
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]propan-1-amine
SMILESNCCCSCc1cc(-c2ccccc2)on1
InChIInChI=1S/C13H16N2OS/c14-7-4-8-17-10-12-9-13(16-15-12)11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10,14H2
InChIKeyNIROHMCJEPCLAH-UHFFFAOYSA-N
XLogP2.92
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-Diphenylisoxazole
CID 137292
3-Methyl-5-phenylisoxazole
CID 136804
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-(5-phenyl-1,2-oxazol-3-yl)butanamide
CID 66559118
4-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 66557925
4-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 66559119
1-(3-Phenyl-1,2-oxazol-5-yl)methanamine
CID 2764165
3-methyl-5-[(2R,3R)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole
CID 53316705
3-methyl-5-[(2R,3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole
CID 53320651
5-Phenyl-3-(trifluoromethyl)-1,2-oxazole
CID 12371357
(5-Phenylisoxazol-3-yl)acetonitrile
CID 33676789
2-(3-Methylisoxazol-5-yl)-3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene
CID 53317717
3-Phenyl-5-[(phenylthio)methyl]isoxazole
CID 1479588

Frequently Asked Questions

What is the IUPAC name of 3-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]propan-1-amine?
The IUPAC name of 3-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]propan-1-amine (CID 66220273) is 3-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]propan-1-amine?
The canonical SMILES for 3-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]propan-1-amine is NCCCSCc1cc(-c2ccccc2)on1.
What is the InChIKey of 3-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]propan-1-amine?
The InChIKey is NIROHMCJEPCLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c14-7-4-8-17-10-12-9-13(16-15-12)11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10,14H2.
What are the key properties of 3-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]propan-1-amine?
3-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]propan-1-amine has a molecular weight of 248.35 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]propan-1-amine is sourced from PubChem (CID 66220273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).