1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]octan-1-one

C22H40N2O4S — CID 57400434

IUPAC1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]octan-1-one
SMILESCCCCCCCC(=O)c1ncc(CCCCCCS(=O)(=O)CCCN(C)C)o1
InChIInChI=1S/C22H40N2O4S/c1-4-5-6-7-11-15-21(25)22-23-19-20(28-22)14-10-8-9-12-17-29(26,27)18-13-16-24(2)3/h19H,4-18H2,1-3H3
InChIKeyQXAWOLJAPVNMEB-UHFFFAOYSA-N
MW428.64 g/mol
LogP4.69
Rot. Bonds18

About 1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]octan-1-one

1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]octan-1-one (PubChem CID 57400434) has the molecular formula C22H40N2O4S and a molecular weight of 428.64 g/mol. Its IUPAC name is 1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]octan-1-one.

Molecular Properties

Compound Name1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]octan-1-one
PubChem CID57400434
Molecular FormulaC22H40N2O4S
Molecular Weight428.64 g/mol
Exact Mass428.27
IUPAC Name1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]octan-1-one
SMILESCCCCCCCC(=O)c1ncc(CCCCCCS(=O)(=O)CCCN(C)C)o1
InChIInChI=1S/C22H40N2O4S/c1-4-5-6-7-11-15-21(25)22-23-19-20(28-22)14-10-8-9-12-17-29(26,27)18-13-16-24(2)3/h19H,4-18H2,1-3H3
InChIKeyQXAWOLJAPVNMEB-UHFFFAOYSA-N
XLogP4.69
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 54.69
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-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]octan-1-one?
The IUPAC name of 1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]octan-1-one (CID 57400434) is 1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]octan-1-one.
What is the SMILES notation for 1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]octan-1-one?
The canonical SMILES for 1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]octan-1-one is CCCCCCCC(=O)c1ncc(CCCCCCS(=O)(=O)CCCN(C)C)o1.
What is the InChIKey of 1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]octan-1-one?
The InChIKey is QXAWOLJAPVNMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O4S/c1-4-5-6-7-11-15-21(25)22-23-19-20(28-22)14-10-8-9-12-17-29(26,27)18-13-16-24(2)3/h19H,4-18H2,1-3H3.
What are the key properties of 1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]octan-1-one?
1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]octan-1-one has a molecular weight of 428.64 g/mol, XLogP of 4.69, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]octan-1-one is sourced from PubChem (CID 57400434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).