N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-hydroxyphenyl)propylsulfanyl]pyridine-3-carboxamide

C23H28N2O2S — CID 46908248

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-hydroxyphenyl)propylsulfanyl]pyridine-3-carboxamide
SMILESO=C(NCC1CC2CCC1C2)c1cccnc1SCCCc1cccc(O)c1
InChIInChI=1S/C23H28N2O2S/c26-20-6-1-4-16(14-20)5-3-11-28-23-21(7-2-10-24-23)22(27)25-15-19-13-17-8-9-18(19)12-17/h1-2,4,6-7,10,14,17-19,26H,3,5,8-9,11-13,15H2,(H,25,27)
InChIKeyDUEJPHPGAMWJKL-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.68
Rot. Bonds8

About N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-hydroxyphenyl)propylsulfanyl]pyridine-3-carboxamide

N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-hydroxyphenyl)propylsulfanyl]pyridine-3-carboxamide (PubChem CID 46908248) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-hydroxyphenyl)propylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-hydroxyphenyl)propylsulfanyl]pyridine-3-carboxamide
PubChem CID46908248
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-hydroxyphenyl)propylsulfanyl]pyridine-3-carboxamide
SMILESO=C(NCC1CC2CCC1C2)c1cccnc1SCCCc1cccc(O)c1
InChIInChI=1S/C23H28N2O2S/c26-20-6-1-4-16(14-20)5-3-11-28-23-21(7-2-10-24-23)22(27)25-15-19-13-17-8-9-18(19)12-17/h1-2,4,6-7,10,14,17-19,26H,3,5,8-9,11-13,15H2,(H,25,27)
InChIKeyDUEJPHPGAMWJKL-UHFFFAOYSA-N
XLogP4.68
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.68
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 N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-hydroxyphenyl)propylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-hydroxyphenyl)propylsulfanyl]pyridine-3-carboxamide (CID 46908248) is N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-hydroxyphenyl)propylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-hydroxyphenyl)propylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-hydroxyphenyl)propylsulfanyl]pyridine-3-carboxamide is O=C(NCC1CC2CCC1C2)c1cccnc1SCCCc1cccc(O)c1.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-hydroxyphenyl)propylsulfanyl]pyridine-3-carboxamide?
The InChIKey is DUEJPHPGAMWJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c26-20-6-1-4-16(14-20)5-3-11-28-23-21(7-2-10-24-23)22(27)25-15-19-13-17-8-9-18(19)12-17/h1-2,4,6-7,10,14,17-19,26H,3,5,8-9,11-13,15H2,(H,25,27).
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-hydroxyphenyl)propylsulfanyl]pyridine-3-carboxamide?
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-hydroxyphenyl)propylsulfanyl]pyridine-3-carboxamide has a molecular weight of 396.56 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-hydroxyphenyl)propylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 46908248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).