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

C23H42N2O4S — CID 56951558

IUPAC1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCS(=O)(=O)CCCN(C)C)o1
InChIInChI=1S/C23H42N2O4S/c1-4-5-6-7-8-9-10-11-12-16-22(26)23-24-20-21(29-23)15-13-18-30(27,28)19-14-17-25(2)3/h20H,4-19H2,1-3H3
InChIKeyMOHIJRVUFNKNRH-UHFFFAOYSA-N
MW442.67 g/mol
LogP5.08
Rot. Bonds19

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

1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one (PubChem CID 56951558) has the molecular formula C23H42N2O4S and a molecular weight of 442.67 g/mol. Its IUPAC name is 1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one.

Molecular Properties

Compound Name1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one
PubChem CID56951558
Molecular FormulaC23H42N2O4S
Molecular Weight442.67 g/mol
Exact Mass442.29
IUPAC Name1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCS(=O)(=O)CCCN(C)C)o1
InChIInChI=1S/C23H42N2O4S/c1-4-5-6-7-8-9-10-11-12-16-22(26)23-24-20-21(29-23)15-13-18-30(27,28)19-14-17-25(2)3/h20H,4-19H2,1-3H3
InChIKeyMOHIJRVUFNKNRH-UHFFFAOYSA-N
XLogP5.08
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[2-[3-(Dimethylamino)propylsulfonyl]ethyl]-1,3-oxazol-2-yl]dodecan-1-one
CID 57397006
1-[5-[2-[3-(Dimethylamino)propylsulfonyl]ethyl]-1,3-oxazol-2-yl]octan-1-one
CID 57395229
3-[2-(2-Dodecanoyl-1,3-oxazol-5-yl)ethylsulfonyl]propyl-trimethylazanium iodide
CID 57395234
1-[5-[3-[3-(Dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]octan-1-one
CID 57402233
3-[3-(2-Dodecanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl-trimethylazanium iodide
CID 57403974
1-[5-[2-[3-(Dimethylamino)propylsulfanyl]ethyl]-1,3-oxazol-2-yl]octan-1-one
CID 57391779
1-[5-[4-[3-(Dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]dodecan-1-one
CID 57391780
Trimethyl-[3-[2-(2-octanoyl-1,3-oxazol-5-yl)ethylsulfanyl]propyl]azanium iodide
CID 57391781
3-[5-(2-Dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium iodide
CID 57391783
1-[5-[5-[3-(Dimethylamino)propylsulfanyl]pentyl]-1,3-oxazol-2-yl]octan-1-one
CID 57393508
1-[5-[6-[3-(Dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]dodecan-1-one
CID 57393509
Trimethyl-[3-[4-(2-octanoyl-1,3-oxazol-5-yl)butylsulfanyl]propyl]azanium iodide
CID 57393510

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one?
The IUPAC name of 1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one (CID 56951558) is 1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one.
What is the SMILES notation for 1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one?
The canonical SMILES for 1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one is CCCCCCCCCCCC(=O)c1ncc(CCCS(=O)(=O)CCCN(C)C)o1.
What is the InChIKey of 1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one?
The InChIKey is MOHIJRVUFNKNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O4S/c1-4-5-6-7-8-9-10-11-12-16-22(26)23-24-20-21(29-23)15-13-18-30(27,28)19-14-17-25(2)3/h20H,4-19H2,1-3H3.
What are the key properties of 1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one?
1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one has a molecular weight of 442.67 g/mol, XLogP of 5.08, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one is sourced from PubChem (CID 56951558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).