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

C22H40N2O2S — CID 57397005

IUPAC1-[5-[6-[3-(dimethylamino)propylsulfanyl]hexyl]-1,3-oxazol-2-yl]octan-1-one
SMILESCCCCCCCC(=O)c1ncc(CCCCCCSCCCN(C)C)o1
InChIInChI=1S/C22H40N2O2S/c1-4-5-6-7-11-15-21(25)22-23-19-20(26-22)14-10-8-9-12-17-27-18-13-16-24(2)3/h19H,4-18H2,1-3H3
InChIKeyYDOUOQIEQWYGHW-UHFFFAOYSA-N
MW396.64 g/mol
LogP6.01
Rot. Bonds18

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

1-[5-[6-[3-(dimethylamino)propylsulfanyl]hexyl]-1,3-oxazol-2-yl]octan-1-one (PubChem CID 57397005) has the molecular formula C22H40N2O2S and a molecular weight of 396.64 g/mol. Its IUPAC name is 1-[5-[6-[3-(dimethylamino)propylsulfanyl]hexyl]-1,3-oxazol-2-yl]octan-1-one.

Molecular Properties

Compound Name1-[5-[6-[3-(dimethylamino)propylsulfanyl]hexyl]-1,3-oxazol-2-yl]octan-1-one
PubChem CID57397005
Molecular FormulaC22H40N2O2S
Molecular Weight396.64 g/mol
Exact Mass396.28
IUPAC Name1-[5-[6-[3-(dimethylamino)propylsulfanyl]hexyl]-1,3-oxazol-2-yl]octan-1-one
SMILESCCCCCCCC(=O)c1ncc(CCCCCCSCCCN(C)C)o1
InChIInChI=1S/C22H40N2O2S/c1-4-5-6-7-11-15-21(25)22-23-19-20(26-22)14-10-8-9-12-17-27-18-13-16-24(2)3/h19H,4-18H2,1-3H3
InChIKeyYDOUOQIEQWYGHW-UHFFFAOYSA-N
XLogP6.01
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 56.01
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-[6-[3-(dimethylamino)propylsulfanyl]hexyl]-1,3-oxazol-2-yl]octan-1-one?
The IUPAC name of 1-[5-[6-[3-(dimethylamino)propylsulfanyl]hexyl]-1,3-oxazol-2-yl]octan-1-one (CID 57397005) is 1-[5-[6-[3-(dimethylamino)propylsulfanyl]hexyl]-1,3-oxazol-2-yl]octan-1-one.
What is the SMILES notation for 1-[5-[6-[3-(dimethylamino)propylsulfanyl]hexyl]-1,3-oxazol-2-yl]octan-1-one?
The canonical SMILES for 1-[5-[6-[3-(dimethylamino)propylsulfanyl]hexyl]-1,3-oxazol-2-yl]octan-1-one is CCCCCCCC(=O)c1ncc(CCCCCCSCCCN(C)C)o1.
What is the InChIKey of 1-[5-[6-[3-(dimethylamino)propylsulfanyl]hexyl]-1,3-oxazol-2-yl]octan-1-one?
The InChIKey is YDOUOQIEQWYGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O2S/c1-4-5-6-7-11-15-21(25)22-23-19-20(26-22)14-10-8-9-12-17-27-18-13-16-24(2)3/h19H,4-18H2,1-3H3.
What are the key properties of 1-[5-[6-[3-(dimethylamino)propylsulfanyl]hexyl]-1,3-oxazol-2-yl]octan-1-one?
1-[5-[6-[3-(dimethylamino)propylsulfanyl]hexyl]-1,3-oxazol-2-yl]octan-1-one has a molecular weight of 396.64 g/mol, XLogP of 6.01, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-[3-(dimethylamino)propylsulfanyl]hexyl]-1,3-oxazol-2-yl]octan-1-one is sourced from PubChem (CID 57397005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).