S-[6-[(2,6-diacetamido-4-pyridinyl)oxy]hexyl] ethanethioate

C17H25N3O4S — CID 57412618

IUPACS-[6-[(2,6-diacetamido-4-pyridinyl)oxy]hexyl] ethanethioate
SMILESCC(=O)Nc1cc(OCCCCCCSC(C)=O)cc(NC(C)=O)n1
InChIInChI=1S/C17H25N3O4S/c1-12(21)18-16-10-15(11-17(20-16)19-13(2)22)24-8-6-4-5-7-9-25-14(3)23/h10-11H,4-9H2,1-3H3,(H2,18,19,20,21,22)
InChIKeyDIRIBJFZQPJTIF-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.22
Rot. Bonds10

About S-[6-[(2,6-diacetamido-4-pyridinyl)oxy]hexyl] ethanethioate

S-[6-[(2,6-diacetamido-4-pyridinyl)oxy]hexyl] ethanethioate (PubChem CID 57412618) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is S-[6-[(2,6-diacetamido-4-pyridinyl)oxy]hexyl] ethanethioate.

Molecular Properties

Compound NameS-[6-[(2,6-diacetamido-4-pyridinyl)oxy]hexyl] ethanethioate
PubChem CID57412618
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC NameS-[6-[(2,6-diacetamido-4-pyridinyl)oxy]hexyl] ethanethioate
SMILESCC(=O)Nc1cc(OCCCCCCSC(C)=O)cc(NC(C)=O)n1
InChIInChI=1S/C17H25N3O4S/c1-12(21)18-16-10-15(11-17(20-16)19-13(2)22)24-8-6-4-5-7-9-25-14(3)23/h10-11H,4-9H2,1-3H3,(H2,18,19,20,21,22)
InChIKeyDIRIBJFZQPJTIF-UHFFFAOYSA-N
XLogP3.22
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-acetamido-4-(11-sulfanylundecoxy)-2-pyridinyl]ethanimidate;gold(1+)
CID 102508915
11-acetylsulfanylundecyl 4-methoxybenzoate
CID 56605061
12-acetylsulfanyldodecyl 2-chloroacetate
CID 101437567
N-(2,6-diacetamido-4-pyridinyl)acetamide
CID 69088952
methyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate
CID 59422683
S-[6-[[2-[4-(6-acetylsulfanylhexoxy)-2-pyridinyl]-4-pyridinyl]oxy]hexyl] ethanethioate;ethanethioic S-acid;4-hex-5-enoxy-2-(4-hex-5-enoxy-2-pyridinyl)pyridine;tetrakis(2-pyridin-2-ylpyridine);ruthenium
CID 159557688
N-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide
CID 102146751
3-(2-acetylsulfanylethoxy)benzoic acid
CID 86044923
S-[2-(4-methylphenoxy)ethyl] ethanethioate
CID 118201210
S-heptadecyl ethanethioate
CID 540884
S-[6-[3,5-difluoro-4-[2-(4-octoxyphenyl)ethynyl]phenyl]hex-5-ynyl] ethanethioate
CID 46849972
N-(2-methylsulfanyl-6-propoxypyrimidin-4-yl)acetamide
CID 24768437

Frequently Asked Questions

What is the IUPAC name of S-[6-[(2,6-diacetamido-4-pyridinyl)oxy]hexyl] ethanethioate?
The IUPAC name of S-[6-[(2,6-diacetamido-4-pyridinyl)oxy]hexyl] ethanethioate (CID 57412618) is S-[6-[(2,6-diacetamido-4-pyridinyl)oxy]hexyl] ethanethioate.
What is the SMILES notation for S-[6-[(2,6-diacetamido-4-pyridinyl)oxy]hexyl] ethanethioate?
The canonical SMILES for S-[6-[(2,6-diacetamido-4-pyridinyl)oxy]hexyl] ethanethioate is CC(=O)Nc1cc(OCCCCCCSC(C)=O)cc(NC(C)=O)n1.
What is the InChIKey of S-[6-[(2,6-diacetamido-4-pyridinyl)oxy]hexyl] ethanethioate?
The InChIKey is DIRIBJFZQPJTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-12(21)18-16-10-15(11-17(20-16)19-13(2)22)24-8-6-4-5-7-9-25-14(3)23/h10-11H,4-9H2,1-3H3,(H2,18,19,20,21,22).
What are the key properties of S-[6-[(2,6-diacetamido-4-pyridinyl)oxy]hexyl] ethanethioate?
S-[6-[(2,6-diacetamido-4-pyridinyl)oxy]hexyl] ethanethioate has a molecular weight of 367.47 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[(2,6-diacetamido-4-pyridinyl)oxy]hexyl] ethanethioate is sourced from PubChem (CID 57412618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).