N-[[5-(4-methylthiophen-3-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine

C12H16N2OS — CID 79807638

IUPACN-[[5-(4-methylthiophen-3-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(-c2cscc2C)o1
InChIInChI=1S/C12H16N2OS/c1-3-4-13-6-12-14-5-11(15-12)10-8-16-7-9(10)2/h5,7-8,13H,3-4,6H2,1-2H3
InChIKeyXOLSKJQCAREWID-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.21
Rot. Bonds5

About N-[[5-(4-methylthiophen-3-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine

N-[[5-(4-methylthiophen-3-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine (PubChem CID 79807638) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is N-[[5-(4-methylthiophen-3-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-methylthiophen-3-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine
PubChem CID79807638
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC NameN-[[5-(4-methylthiophen-3-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(-c2cscc2C)o1
InChIInChI=1S/C12H16N2OS/c1-3-4-13-6-12-14-5-11(15-12)10-8-16-7-9(10)2/h5,7-8,13H,3-4,6H2,1-2H3
InChIKeyXOLSKJQCAREWID-UHFFFAOYSA-N
XLogP3.21
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[5-(4-methylthiophen-3-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine with MolForge

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Related Compounds

2-methyl-N-[[5-(4-methylthiophen-3-yl)-1,3-oxazol-2-yl]methyl]propan-2-amine
CID 79807749
N-[[5-(2-fluoro-3-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 81478338
N-[[5-(2-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65184233
N-[[5-(4-fluoro-2-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 113400409
N-[[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65183984
N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 82773781
N-[[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 81460936
N-[[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 81488017
N-[[5-(2,4-dibromophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 114018757
N-[[5-(3-ethyl-1-methylpyrazol-4-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 102811471
N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine;hydrochloride
CID 3049285
N-[[5-(3,4-dichlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65184232

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methylthiophen-3-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(4-methylthiophen-3-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine (CID 79807638) is N-[[5-(4-methylthiophen-3-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(4-methylthiophen-3-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(4-methylthiophen-3-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine is CCCNCc1ncc(-c2cscc2C)o1.
What is the InChIKey of N-[[5-(4-methylthiophen-3-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
The InChIKey is XOLSKJQCAREWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-3-4-13-6-12-14-5-11(15-12)10-8-16-7-9(10)2/h5,7-8,13H,3-4,6H2,1-2H3.
What are the key properties of N-[[5-(4-methylthiophen-3-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
N-[[5-(4-methylthiophen-3-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine has a molecular weight of 236.34 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methylthiophen-3-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 79807638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).