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

C19H34N2O4S — CID 57402233

IUPAC1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]octan-1-one
SMILESCCCCCCCC(=O)c1ncc(CCCS(=O)(=O)CCCN(C)C)o1
InChIInChI=1S/C19H34N2O4S/c1-4-5-6-7-8-12-18(22)19-20-16-17(25-19)11-9-14-26(23,24)15-10-13-21(2)3/h16H,4-15H2,1-3H3
InChIKeyRJHFKVDMEFILJJ-UHFFFAOYSA-N
MW386.56 g/mol
LogP3.52
Rot. Bonds15

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

1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]octan-1-one (PubChem CID 57402233) has the molecular formula C19H34N2O4S and a molecular weight of 386.56 g/mol. Its IUPAC name is 1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]octan-1-one.

Molecular Properties

Compound Name1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]octan-1-one
PubChem CID57402233
Molecular FormulaC19H34N2O4S
Molecular Weight386.56 g/mol
Exact Mass386.22
IUPAC Name1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]octan-1-one
SMILESCCCCCCCC(=O)c1ncc(CCCS(=O)(=O)CCCN(C)C)o1
InChIInChI=1S/C19H34N2O4S/c1-4-5-6-7-8-12-18(22)19-20-16-17(25-19)11-9-14-26(23,24)15-10-13-21(2)3/h16H,4-15H2,1-3H3
InChIKeyRJHFKVDMEFILJJ-UHFFFAOYSA-N
XLogP3.52
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 53.52
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-[3-[3-(Dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one
CID 56951558
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
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]octan-1-one?
The IUPAC name of 1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]octan-1-one (CID 57402233) is 1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]octan-1-one.
What is the SMILES notation for 1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]octan-1-one?
The canonical SMILES for 1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]octan-1-one is CCCCCCCC(=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]octan-1-one?
The InChIKey is RJHFKVDMEFILJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O4S/c1-4-5-6-7-8-12-18(22)19-20-16-17(25-19)11-9-14-26(23,24)15-10-13-21(2)3/h16H,4-15H2,1-3H3.
What are the key properties of 1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]octan-1-one?
1-[5-[3-[3-(dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]octan-1-one has a molecular weight of 386.56 g/mol, XLogP of 3.52, 15 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]octan-1-one is sourced from PubChem (CID 57402233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).