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

C21H38N2O4S — CID 57402234

IUPAC1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]octan-1-one
SMILESCCCCCCCC(=O)c1ncc(CCCCCS(=O)(=O)CCCN(C)C)o1
InChIInChI=1S/C21H38N2O4S/c1-4-5-6-7-10-14-20(24)21-22-18-19(27-21)13-9-8-11-16-28(25,26)17-12-15-23(2)3/h18H,4-17H2,1-3H3
InChIKeyYZYAELLMJDBWBG-UHFFFAOYSA-N
MW414.61 g/mol
LogP4.30
Rot. Bonds17

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

1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]octan-1-one (PubChem CID 57402234) has the molecular formula C21H38N2O4S and a molecular weight of 414.61 g/mol. Its IUPAC name is 1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]octan-1-one.

Molecular Properties

Compound Name1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]octan-1-one
PubChem CID57402234
Molecular FormulaC21H38N2O4S
Molecular Weight414.61 g/mol
Exact Mass414.26
IUPAC Name1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]octan-1-one
SMILESCCCCCCCC(=O)c1ncc(CCCCCS(=O)(=O)CCCN(C)C)o1
InChIInChI=1S/C21H38N2O4S/c1-4-5-6-7-10-14-20(24)21-22-18-19(27-21)13-9-8-11-16-28(25,26)17-12-15-23(2)3/h18H,4-17H2,1-3H3
InChIKeyYZYAELLMJDBWBG-UHFFFAOYSA-N
XLogP4.30
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.61
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]octan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]octan-1-one?
The IUPAC name of 1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]octan-1-one (CID 57402234) is 1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]octan-1-one.
What is the SMILES notation for 1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]octan-1-one?
The canonical SMILES for 1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]octan-1-one is CCCCCCCC(=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]octan-1-one?
The InChIKey is YZYAELLMJDBWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O4S/c1-4-5-6-7-10-14-20(24)21-22-18-19(27-21)13-9-8-11-16-28(25,26)17-12-15-23(2)3/h18H,4-17H2,1-3H3.
What are the key properties of 1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]octan-1-one?
1-[5-[5-[3-(dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]octan-1-one has a molecular weight of 414.61 g/mol, XLogP of 4.30, 17 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]octan-1-one is sourced from PubChem (CID 57402234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).