2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide

C24H34N2O2S2 — CID 19091482

IUPAC2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCC(C)(C)c1cc(SCCSCC(=O)NCc2ccccn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H34N2O2S2/c1-23(2,3)19-13-18(14-20(22(19)28)24(4,5)6)30-12-11-29-16-21(27)26-15-17-9-7-8-10-25-17/h7-10,13-14,28H,11-12,15-16H2,1-6H3,(H,26,27)
InChIKeyDMXIBYKIUZXNCE-UHFFFAOYSA-N
MW446.68 g/mol
LogP5.52
Rot. Bonds8

About 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide

2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 19091482) has the molecular formula C24H34N2O2S2 and a molecular weight of 446.68 g/mol. Its IUPAC name is 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID19091482
Molecular FormulaC24H34N2O2S2
Molecular Weight446.68 g/mol
Exact Mass446.21
IUPAC Name2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCC(C)(C)c1cc(SCCSCC(=O)NCc2ccccn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H34N2O2S2/c1-23(2,3)19-13-18(14-20(22(19)28)24(4,5)6)30-12-11-29-16-21(27)26-15-17-9-7-8-10-25-17/h7-10,13-14,28H,11-12,15-16H2,1-6H3,(H,26,27)
InChIKeyDMXIBYKIUZXNCE-UHFFFAOYSA-N
XLogP5.52
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 55.52
H-Bond Donors ≤ 52
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 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide (CID 19091482) is 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide is CC(C)(C)c1cc(SCCSCC(=O)NCc2ccccn2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is DMXIBYKIUZXNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2S2/c1-23(2,3)19-13-18(14-20(22(19)28)24(4,5)6)30-12-11-29-16-21(27)26-15-17-9-7-8-10-25-17/h7-10,13-14,28H,11-12,15-16H2,1-6H3,(H,26,27).
What are the key properties of 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide?
2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 446.68 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 19091482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).