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

C21H38N2O2S — CID 57393508

IUPAC1-[5-[5-[3-(dimethylamino)propylsulfanyl]pentyl]-1,3-oxazol-2-yl]octan-1-one
SMILESCCCCCCCC(=O)c1ncc(CCCCCSCCCN(C)C)o1
InChIInChI=1S/C21H38N2O2S/c1-4-5-6-7-10-14-20(24)21-22-18-19(25-21)13-9-8-11-16-26-17-12-15-23(2)3/h18H,4-17H2,1-3H3
InChIKeyXAZDHTOBMCSNOA-UHFFFAOYSA-N
MW382.61 g/mol
LogP5.62
Rot. Bonds17

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

1-[5-[5-[3-(dimethylamino)propylsulfanyl]pentyl]-1,3-oxazol-2-yl]octan-1-one (PubChem CID 57393508) has the molecular formula C21H38N2O2S and a molecular weight of 382.61 g/mol. Its IUPAC name is 1-[5-[5-[3-(dimethylamino)propylsulfanyl]pentyl]-1,3-oxazol-2-yl]octan-1-one.

Molecular Properties

Compound Name1-[5-[5-[3-(dimethylamino)propylsulfanyl]pentyl]-1,3-oxazol-2-yl]octan-1-one
PubChem CID57393508
Molecular FormulaC21H38N2O2S
Molecular Weight382.61 g/mol
Exact Mass382.27
IUPAC Name1-[5-[5-[3-(dimethylamino)propylsulfanyl]pentyl]-1,3-oxazol-2-yl]octan-1-one
SMILESCCCCCCCC(=O)c1ncc(CCCCCSCCCN(C)C)o1
InChIInChI=1S/C21H38N2O2S/c1-4-5-6-7-10-14-20(24)21-22-18-19(25-21)13-9-8-11-16-26-17-12-15-23(2)3/h18H,4-17H2,1-3H3
InChIKeyXAZDHTOBMCSNOA-UHFFFAOYSA-N
XLogP5.62
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.61
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)propylsulfanyl]pentyl]-1,3-oxazol-2-yl]octan-1-one?
The IUPAC name of 1-[5-[5-[3-(dimethylamino)propylsulfanyl]pentyl]-1,3-oxazol-2-yl]octan-1-one (CID 57393508) is 1-[5-[5-[3-(dimethylamino)propylsulfanyl]pentyl]-1,3-oxazol-2-yl]octan-1-one.
What is the SMILES notation for 1-[5-[5-[3-(dimethylamino)propylsulfanyl]pentyl]-1,3-oxazol-2-yl]octan-1-one?
The canonical SMILES for 1-[5-[5-[3-(dimethylamino)propylsulfanyl]pentyl]-1,3-oxazol-2-yl]octan-1-one is CCCCCCCC(=O)c1ncc(CCCCCSCCCN(C)C)o1.
What is the InChIKey of 1-[5-[5-[3-(dimethylamino)propylsulfanyl]pentyl]-1,3-oxazol-2-yl]octan-1-one?
The InChIKey is XAZDHTOBMCSNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2S/c1-4-5-6-7-10-14-20(24)21-22-18-19(25-21)13-9-8-11-16-26-17-12-15-23(2)3/h18H,4-17H2,1-3H3.
What are the key properties of 1-[5-[5-[3-(dimethylamino)propylsulfanyl]pentyl]-1,3-oxazol-2-yl]octan-1-one?
1-[5-[5-[3-(dimethylamino)propylsulfanyl]pentyl]-1,3-oxazol-2-yl]octan-1-one has a molecular weight of 382.61 g/mol, XLogP of 5.62, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[3-(dimethylamino)propylsulfanyl]pentyl]-1,3-oxazol-2-yl]octan-1-one is sourced from PubChem (CID 57393508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).