2-(cyanomethylsulfanyl)-N-[2-(4-phenoxyphenyl)ethyl]pyridine-3-carboxamide

C22H19N3O2S — CID 45488255

IUPAC2-(cyanomethylsulfanyl)-N-[2-(4-phenoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESN#CCSc1ncccc1C(=O)NCCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H19N3O2S/c23-13-16-28-22-20(7-4-14-25-22)21(26)24-15-12-17-8-10-19(11-9-17)27-18-5-2-1-3-6-18/h1-11,14H,12,15-16H2,(H,24,26)
InChIKeyBRUHWUDDFXFKTL-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.46
Rot. Bonds8

About 2-(cyanomethylsulfanyl)-N-[2-(4-phenoxyphenyl)ethyl]pyridine-3-carboxamide

2-(cyanomethylsulfanyl)-N-[2-(4-phenoxyphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 45488255) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-[2-(4-phenoxyphenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-[2-(4-phenoxyphenyl)ethyl]pyridine-3-carboxamide
PubChem CID45488255
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name2-(cyanomethylsulfanyl)-N-[2-(4-phenoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESN#CCSc1ncccc1C(=O)NCCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H19N3O2S/c23-13-16-28-22-20(7-4-14-25-22)21(26)24-15-12-17-8-10-19(11-9-17)27-18-5-2-1-3-6-18/h1-11,14H,12,15-16H2,(H,24,26)
InChIKeyBRUHWUDDFXFKTL-UHFFFAOYSA-N
XLogP4.46
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-[2-(4-phenoxyphenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-[2-(4-phenoxyphenyl)ethyl]pyridine-3-carboxamide (CID 45488255) is 2-(cyanomethylsulfanyl)-N-[2-(4-phenoxyphenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-[2-(4-phenoxyphenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-[2-(4-phenoxyphenyl)ethyl]pyridine-3-carboxamide is N#CCSc1ncccc1C(=O)NCCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-[2-(4-phenoxyphenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is BRUHWUDDFXFKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c23-13-16-28-22-20(7-4-14-25-22)21(26)24-15-12-17-8-10-19(11-9-17)27-18-5-2-1-3-6-18/h1-11,14H,12,15-16H2,(H,24,26).
What are the key properties of 2-(cyanomethylsulfanyl)-N-[2-(4-phenoxyphenyl)ethyl]pyridine-3-carboxamide?
2-(cyanomethylsulfanyl)-N-[2-(4-phenoxyphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-[2-(4-phenoxyphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 45488255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).