1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]octan-1-one

C20H36N2O4S — CID 57398761

IUPAC1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]octan-1-one
SMILESCCCCCCCC(=O)c1ncc(CCCCS(=O)(=O)CCCN(C)C)o1
InChIInChI=1S/C20H36N2O4S/c1-4-5-6-7-8-13-19(23)20-21-17-18(26-20)12-9-10-15-27(24,25)16-11-14-22(2)3/h17H,4-16H2,1-3H3
InChIKeyFKEPNGSDLJSCKI-UHFFFAOYSA-N
MW400.59 g/mol
LogP3.91
Rot. Bonds16

About 1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]octan-1-one

1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]octan-1-one (PubChem CID 57398761) has the molecular formula C20H36N2O4S and a molecular weight of 400.59 g/mol. Its IUPAC name is 1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]octan-1-one.

Molecular Properties

Compound Name1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]octan-1-one
PubChem CID57398761
Molecular FormulaC20H36N2O4S
Molecular Weight400.59 g/mol
Exact Mass400.24
IUPAC Name1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]octan-1-one
SMILESCCCCCCCC(=O)c1ncc(CCCCS(=O)(=O)CCCN(C)C)o1
InChIInChI=1S/C20H36N2O4S/c1-4-5-6-7-8-13-19(23)20-21-17-18(26-20)12-9-10-15-27(24,25)16-11-14-22(2)3/h17H,4-16H2,1-3H3
InChIKeyFKEPNGSDLJSCKI-UHFFFAOYSA-N
XLogP3.91
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]octan-1-one?
The IUPAC name of 1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]octan-1-one (CID 57398761) is 1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]octan-1-one.
What is the SMILES notation for 1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]octan-1-one?
The canonical SMILES for 1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]octan-1-one is CCCCCCCC(=O)c1ncc(CCCCS(=O)(=O)CCCN(C)C)o1.
What is the InChIKey of 1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]octan-1-one?
The InChIKey is FKEPNGSDLJSCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O4S/c1-4-5-6-7-8-13-19(23)20-21-17-18(26-20)12-9-10-15-27(24,25)16-11-14-22(2)3/h17H,4-16H2,1-3H3.
What are the key properties of 1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]octan-1-one?
1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]octan-1-one has a molecular weight of 400.59 g/mol, XLogP of 3.91, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]octan-1-one is sourced from PubChem (CID 57398761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).