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

C26H48N2O4S — CID 57393509

IUPAC1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCCCCS(=O)(=O)CCCN(C)C)o1
InChIInChI=1S/C26H48N2O4S/c1-4-5-6-7-8-9-10-11-15-19-25(29)26-27-23-24(32-26)18-14-12-13-16-21-33(30,31)22-17-20-28(2)3/h23H,4-22H2,1-3H3
InChIKeyKSLOQGXIIGCVKD-UHFFFAOYSA-N
MW484.75 g/mol
LogP6.25
Rot. Bonds22

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

1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]dodecan-1-one (PubChem CID 57393509) has the molecular formula C26H48N2O4S and a molecular weight of 484.75 g/mol. Its IUPAC name is 1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]dodecan-1-one.

Molecular Properties

Compound Name1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]dodecan-1-one
PubChem CID57393509
Molecular FormulaC26H48N2O4S
Molecular Weight484.75 g/mol
Exact Mass484.33
IUPAC Name1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCCCCS(=O)(=O)CCCN(C)C)o1
InChIInChI=1S/C26H48N2O4S/c1-4-5-6-7-8-9-10-11-15-19-25(29)26-27-23-24(32-26)18-14-12-13-16-21-33(30,31)22-17-20-28(2)3/h23H,4-22H2,1-3H3
InChIKeyKSLOQGXIIGCVKD-UHFFFAOYSA-N
XLogP6.25
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.75
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]dodecan-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-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]dodecan-1-one?
The IUPAC name of 1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]dodecan-1-one (CID 57393509) is 1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]dodecan-1-one.
What is the SMILES notation for 1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]dodecan-1-one?
The canonical SMILES for 1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]dodecan-1-one is CCCCCCCCCCCC(=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]dodecan-1-one?
The InChIKey is KSLOQGXIIGCVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2O4S/c1-4-5-6-7-8-9-10-11-15-19-25(29)26-27-23-24(32-26)18-14-12-13-16-21-33(30,31)22-17-20-28(2)3/h23H,4-22H2,1-3H3.
What are the key properties of 1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]dodecan-1-one?
1-[5-[6-[3-(dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]dodecan-1-one has a molecular weight of 484.75 g/mol, XLogP of 6.25, 22 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]dodecan-1-one is sourced from PubChem (CID 57393509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).