1-[5-[3-[3-(dimethylamino)propylsulfanyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one

C23H42N2O2S — CID 57397031

IUPAC1-[5-[3-[3-(dimethylamino)propylsulfanyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCSCCCN(C)C)o1
InChIInChI=1S/C23H42N2O2S/c1-4-5-6-7-8-9-10-11-12-16-22(26)23-24-20-21(27-23)15-13-18-28-19-14-17-25(2)3/h20H,4-19H2,1-3H3
InChIKeyAYJKXBQSDIOYEO-UHFFFAOYSA-N
MW410.67 g/mol
LogP6.40
Rot. Bonds19

About 1-[5-[3-[3-(dimethylamino)propylsulfanyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one

1-[5-[3-[3-(dimethylamino)propylsulfanyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one (PubChem CID 57397031) has the molecular formula C23H42N2O2S and a molecular weight of 410.67 g/mol. Its IUPAC name is 1-[5-[3-[3-(dimethylamino)propylsulfanyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one.

Molecular Properties

Compound Name1-[5-[3-[3-(dimethylamino)propylsulfanyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one
PubChem CID57397031
Molecular FormulaC23H42N2O2S
Molecular Weight410.67 g/mol
Exact Mass410.30
IUPAC Name1-[5-[3-[3-(dimethylamino)propylsulfanyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCSCCCN(C)C)o1
InChIInChI=1S/C23H42N2O2S/c1-4-5-6-7-8-9-10-11-12-16-22(26)23-24-20-21(27-23)15-13-18-28-19-14-17-25(2)3/h20H,4-19H2,1-3H3
InChIKeyAYJKXBQSDIOYEO-UHFFFAOYSA-N
XLogP6.40
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-[3-[3-(dimethylamino)propylsulfanyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[3-(dimethylamino)propylsulfanyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one?
The IUPAC name of 1-[5-[3-[3-(dimethylamino)propylsulfanyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one (CID 57397031) is 1-[5-[3-[3-(dimethylamino)propylsulfanyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one.
What is the SMILES notation for 1-[5-[3-[3-(dimethylamino)propylsulfanyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one?
The canonical SMILES for 1-[5-[3-[3-(dimethylamino)propylsulfanyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one is CCCCCCCCCCCC(=O)c1ncc(CCCSCCCN(C)C)o1.
What is the InChIKey of 1-[5-[3-[3-(dimethylamino)propylsulfanyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one?
The InChIKey is AYJKXBQSDIOYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O2S/c1-4-5-6-7-8-9-10-11-12-16-22(26)23-24-20-21(27-23)15-13-18-28-19-14-17-25(2)3/h20H,4-19H2,1-3H3.
What are the key properties of 1-[5-[3-[3-(dimethylamino)propylsulfanyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one?
1-[5-[3-[3-(dimethylamino)propylsulfanyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one has a molecular weight of 410.67 g/mol, XLogP of 6.40, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[3-(dimethylamino)propylsulfanyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one is sourced from PubChem (CID 57397031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).