1-[5-[2-[3-(dimethylamino)propylsulfanyl]ethyl]-1,3-oxazol-2-yl]octan-1-one

C18H32N2O2S — CID 57391779

IUPAC1-[5-[2-[3-(dimethylamino)propylsulfanyl]ethyl]-1,3-oxazol-2-yl]octan-1-one
SMILESCCCCCCCC(=O)c1ncc(CCSCCCN(C)C)o1
InChIInChI=1S/C18H32N2O2S/c1-4-5-6-7-8-10-17(21)18-19-15-16(22-18)11-14-23-13-9-12-20(2)3/h15H,4-14H2,1-3H3
InChIKeyIVCMPCUFYJMCQB-UHFFFAOYSA-N
MW340.53 g/mol
LogP4.45
Rot. Bonds14

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

1-[5-[2-[3-(dimethylamino)propylsulfanyl]ethyl]-1,3-oxazol-2-yl]octan-1-one (PubChem CID 57391779) has the molecular formula C18H32N2O2S and a molecular weight of 340.53 g/mol. Its IUPAC name is 1-[5-[2-[3-(dimethylamino)propylsulfanyl]ethyl]-1,3-oxazol-2-yl]octan-1-one.

Molecular Properties

Compound Name1-[5-[2-[3-(dimethylamino)propylsulfanyl]ethyl]-1,3-oxazol-2-yl]octan-1-one
PubChem CID57391779
Molecular FormulaC18H32N2O2S
Molecular Weight340.53 g/mol
Exact Mass340.22
IUPAC Name1-[5-[2-[3-(dimethylamino)propylsulfanyl]ethyl]-1,3-oxazol-2-yl]octan-1-one
SMILESCCCCCCCC(=O)c1ncc(CCSCCCN(C)C)o1
InChIInChI=1S/C18H32N2O2S/c1-4-5-6-7-8-10-17(21)18-19-15-16(22-18)11-14-23-13-9-12-20(2)3/h15H,4-14H2,1-3H3
InChIKeyIVCMPCUFYJMCQB-UHFFFAOYSA-N
XLogP4.45
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.53
LogP ≤ 54.45
H-Bond Donors ≤ 50
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 1-[5-[2-[3-(dimethylamino)propylsulfanyl]ethyl]-1,3-oxazol-2-yl]octan-1-one?
The IUPAC name of 1-[5-[2-[3-(dimethylamino)propylsulfanyl]ethyl]-1,3-oxazol-2-yl]octan-1-one (CID 57391779) is 1-[5-[2-[3-(dimethylamino)propylsulfanyl]ethyl]-1,3-oxazol-2-yl]octan-1-one.
What is the SMILES notation for 1-[5-[2-[3-(dimethylamino)propylsulfanyl]ethyl]-1,3-oxazol-2-yl]octan-1-one?
The canonical SMILES for 1-[5-[2-[3-(dimethylamino)propylsulfanyl]ethyl]-1,3-oxazol-2-yl]octan-1-one is CCCCCCCC(=O)c1ncc(CCSCCCN(C)C)o1.
What is the InChIKey of 1-[5-[2-[3-(dimethylamino)propylsulfanyl]ethyl]-1,3-oxazol-2-yl]octan-1-one?
The InChIKey is IVCMPCUFYJMCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2S/c1-4-5-6-7-8-10-17(21)18-19-15-16(22-18)11-14-23-13-9-12-20(2)3/h15H,4-14H2,1-3H3.
What are the key properties of 1-[5-[2-[3-(dimethylamino)propylsulfanyl]ethyl]-1,3-oxazol-2-yl]octan-1-one?
1-[5-[2-[3-(dimethylamino)propylsulfanyl]ethyl]-1,3-oxazol-2-yl]octan-1-one has a molecular weight of 340.53 g/mol, XLogP of 4.45, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[3-(dimethylamino)propylsulfanyl]ethyl]-1,3-oxazol-2-yl]octan-1-one is sourced from PubChem (CID 57391779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).