3-[5-(methylsulfonylmethyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine

C11H20N2O3S — CID 65186829

IUPAC3-[5-(methylsulfonylmethyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1ncc(CS(C)(=O)=O)o1
InChIInChI=1S/C11H20N2O3S/c1-3-6-12-7-4-5-11-13-8-10(16-11)9-17(2,14)15/h8,12H,3-7,9H2,1-2H3
InChIKeyQPLOOJWPMJINJD-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.15
Rot. Bonds8

About 3-[5-(methylsulfonylmethyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine

3-[5-(methylsulfonylmethyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine (PubChem CID 65186829) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-[5-(methylsulfonylmethyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(methylsulfonylmethyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
PubChem CID65186829
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name3-[5-(methylsulfonylmethyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1ncc(CS(C)(=O)=O)o1
InChIInChI=1S/C11H20N2O3S/c1-3-6-12-7-4-5-11-13-8-10(16-11)9-17(2,14)15/h8,12H,3-7,9H2,1-2H3
InChIKeyQPLOOJWPMJINJD-UHFFFAOYSA-N
XLogP1.15
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(methylsulfonylmethyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine?
The IUPAC name of 3-[5-(methylsulfonylmethyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine (CID 65186829) is 3-[5-(methylsulfonylmethyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 3-[5-(methylsulfonylmethyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine?
The canonical SMILES for 3-[5-(methylsulfonylmethyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine is CCCNCCCc1ncc(CS(C)(=O)=O)o1.
What is the InChIKey of 3-[5-(methylsulfonylmethyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine?
The InChIKey is QPLOOJWPMJINJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-3-6-12-7-4-5-11-13-8-10(16-11)9-17(2,14)15/h8,12H,3-7,9H2,1-2H3.
What are the key properties of 3-[5-(methylsulfonylmethyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine?
3-[5-(methylsulfonylmethyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine has a molecular weight of 260.36 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(methylsulfonylmethyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 65186829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).