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

C25H46N2O4S — CID 57400433

IUPAC1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCCCS(=O)(=O)CCCN(C)C)o1
InChIInChI=1S/C25H46N2O4S/c1-4-5-6-7-8-9-10-11-14-18-24(28)25-26-22-23(31-25)17-13-12-15-20-32(29,30)21-16-19-27(2)3/h22H,4-21H2,1-3H3
InChIKeyCJJYTCDRXCTIAO-UHFFFAOYSA-N
MW470.72 g/mol
LogP5.86
Rot. Bonds21

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

1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]dodecan-1-one (PubChem CID 57400433) has the molecular formula C25H46N2O4S and a molecular weight of 470.72 g/mol. Its IUPAC name is 1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]dodecan-1-one.

Molecular Properties

Compound Name1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]dodecan-1-one
PubChem CID57400433
Molecular FormulaC25H46N2O4S
Molecular Weight470.72 g/mol
Exact Mass470.32
IUPAC Name1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCCCS(=O)(=O)CCCN(C)C)o1
InChIInChI=1S/C25H46N2O4S/c1-4-5-6-7-8-9-10-11-14-18-24(28)25-26-22-23(31-25)17-13-12-15-20-32(29,30)21-16-19-27(2)3/h22H,4-21H2,1-3H3
InChIKeyCJJYTCDRXCTIAO-UHFFFAOYSA-N
XLogP5.86
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 55.86
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-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]dodecan-1-one?
The IUPAC name of 1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]dodecan-1-one (CID 57400433) is 1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]dodecan-1-one.
What is the SMILES notation for 1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]dodecan-1-one?
The canonical SMILES for 1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]dodecan-1-one is CCCCCCCCCCCC(=O)c1ncc(CCCCCS(=O)(=O)CCCN(C)C)o1.
What is the InChIKey of 1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]dodecan-1-one?
The InChIKey is CJJYTCDRXCTIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O4S/c1-4-5-6-7-8-9-10-11-14-18-24(28)25-26-22-23(31-25)17-13-12-15-20-32(29,30)21-16-19-27(2)3/h22H,4-21H2,1-3H3.
What are the key properties of 1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]dodecan-1-one?
1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]dodecan-1-one has a molecular weight of 470.72 g/mol, XLogP of 5.86, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]dodecan-1-one is sourced from PubChem (CID 57400433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).