2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-pyridin-4-ylacetamide

C24H34N2O2S — CID 4143225

IUPAC2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-pyridin-4-ylacetamide
SMILESCC(C)(C)c1cc(CCCSCC(=O)Nc2ccncc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H34N2O2S/c1-23(2,3)19-14-17(15-20(22(19)28)24(4,5)6)8-7-13-29-16-21(27)26-18-9-11-25-12-10-18/h9-12,14-15,28H,7-8,13,16H2,1-6H3,(H,25,26,27)
InChIKeyPOMMCNUKCMEBDR-UHFFFAOYSA-N
MW414.62 g/mol
LogP5.69
Rot. Bonds7

About 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-pyridin-4-ylacetamide

2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-pyridin-4-ylacetamide (PubChem CID 4143225) has the molecular formula C24H34N2O2S and a molecular weight of 414.62 g/mol. Its IUPAC name is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-pyridin-4-ylacetamide
PubChem CID4143225
Molecular FormulaC24H34N2O2S
Molecular Weight414.62 g/mol
Exact Mass414.23
IUPAC Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-pyridin-4-ylacetamide
SMILESCC(C)(C)c1cc(CCCSCC(=O)Nc2ccncc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H34N2O2S/c1-23(2,3)19-14-17(15-20(22(19)28)24(4,5)6)8-7-13-29-16-21(27)26-18-9-11-25-12-10-18/h9-12,14-15,28H,7-8,13,16H2,1-6H3,(H,25,26,27)
InChIKeyPOMMCNUKCMEBDR-UHFFFAOYSA-N
XLogP5.69
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.62
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-pyridin-4-ylacetamide?
The IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-pyridin-4-ylacetamide (CID 4143225) is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-pyridin-4-ylacetamide?
The canonical SMILES for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-pyridin-4-ylacetamide is CC(C)(C)c1cc(CCCSCC(=O)Nc2ccncc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-pyridin-4-ylacetamide?
The InChIKey is POMMCNUKCMEBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2S/c1-23(2,3)19-14-17(15-20(22(19)28)24(4,5)6)8-7-13-29-16-21(27)26-18-9-11-25-12-10-18/h9-12,14-15,28H,7-8,13,16H2,1-6H3,(H,25,26,27).
What are the key properties of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-pyridin-4-ylacetamide?
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-pyridin-4-ylacetamide has a molecular weight of 414.62 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-pyridin-4-ylacetamide is sourced from PubChem (CID 4143225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).