N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]pyridine-3-carboxamide

C26H38N2O2S — CID 3021217

IUPACN-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]pyridine-3-carboxamide
SMILESCCCCC(CNC(=O)c1cccnc1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H38N2O2S/c1-8-9-12-19(17-28-24(30)18-11-10-13-27-16-18)31-20-14-21(25(2,3)4)23(29)22(15-20)26(5,6)7/h10-11,13-16,19,29H,8-9,12,17H2,1-7H3,(H,28,30)
InChIKeyHEQKLTKUUGQFBV-UHFFFAOYSA-N
MW442.67 g/mol
LogP6.46
Rot. Bonds8

About N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]pyridine-3-carboxamide

N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]pyridine-3-carboxamide (PubChem CID 3021217) has the molecular formula C26H38N2O2S and a molecular weight of 442.67 g/mol. Its IUPAC name is N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]pyridine-3-carboxamide
PubChem CID3021217
Molecular FormulaC26H38N2O2S
Molecular Weight442.67 g/mol
Exact Mass442.27
IUPAC NameN-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]pyridine-3-carboxamide
SMILESCCCCC(CNC(=O)c1cccnc1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H38N2O2S/c1-8-9-12-19(17-28-24(30)18-11-10-13-27-16-18)31-20-14-21(25(2,3)4)23(29)22(15-20)26(5,6)7/h10-11,13-16,19,29H,8-9,12,17H2,1-7H3,(H,28,30)
InChIKeyHEQKLTKUUGQFBV-UHFFFAOYSA-N
XLogP6.46
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]pyridine-3-carboxamide (CID 3021217) is N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]pyridine-3-carboxamide is CCCCC(CNC(=O)c1cccnc1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]pyridine-3-carboxamide?
The InChIKey is HEQKLTKUUGQFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O2S/c1-8-9-12-19(17-28-24(30)18-11-10-13-27-16-18)31-20-14-21(25(2,3)4)23(29)22(15-20)26(5,6)7/h10-11,13-16,19,29H,8-9,12,17H2,1-7H3,(H,28,30).
What are the key properties of N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]pyridine-3-carboxamide?
N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]pyridine-3-carboxamide has a molecular weight of 442.67 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]pyridine-3-carboxamide is sourced from PubChem (CID 3021217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).