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

C24H44N2O4S — CID 57391780

IUPAC1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCCS(=O)(=O)CCCN(C)C)o1
InChIInChI=1S/C24H44N2O4S/c1-4-5-6-7-8-9-10-11-12-17-23(27)24-25-21-22(30-24)16-13-14-19-31(28,29)20-15-18-26(2)3/h21H,4-20H2,1-3H3
InChIKeyLSEKRNLPSADIAL-UHFFFAOYSA-N
MW456.69 g/mol
LogP5.47
Rot. Bonds20

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

1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]dodecan-1-one (PubChem CID 57391780) has the molecular formula C24H44N2O4S and a molecular weight of 456.69 g/mol. Its IUPAC name is 1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]dodecan-1-one.

Molecular Properties

Compound Name1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]dodecan-1-one
PubChem CID57391780
Molecular FormulaC24H44N2O4S
Molecular Weight456.69 g/mol
Exact Mass456.30
IUPAC Name1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCCS(=O)(=O)CCCN(C)C)o1
InChIInChI=1S/C24H44N2O4S/c1-4-5-6-7-8-9-10-11-12-17-23(27)24-25-21-22(30-24)16-13-14-19-31(28,29)20-15-18-26(2)3/h21H,4-20H2,1-3H3
InChIKeyLSEKRNLPSADIAL-UHFFFAOYSA-N
XLogP5.47
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.69
LogP ≤ 55.47
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]dodecan-1-one?
The IUPAC name of 1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]dodecan-1-one (CID 57391780) is 1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]dodecan-1-one.
What is the SMILES notation for 1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]dodecan-1-one?
The canonical SMILES for 1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]dodecan-1-one is CCCCCCCCCCCC(=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]dodecan-1-one?
The InChIKey is LSEKRNLPSADIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O4S/c1-4-5-6-7-8-9-10-11-12-17-23(27)24-25-21-22(30-24)16-13-14-19-31(28,29)20-15-18-26(2)3/h21H,4-20H2,1-3H3.
What are the key properties of 1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]dodecan-1-one?
1-[5-[4-[3-(dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]dodecan-1-one has a molecular weight of 456.69 g/mol, XLogP of 5.47, 20 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]dodecan-1-one is sourced from PubChem (CID 57391780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).