N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-pyridin-4-ylsulfanylacetamide

C22H19N3O2S — CID 87005435

IUPACN-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-pyridin-4-ylsulfanylacetamide
SMILESN#CCc1ccc(OCc2cccc(NC(=O)CSc3ccncc3)c2)cc1
InChIInChI=1S/C22H19N3O2S/c23-11-8-17-4-6-20(7-5-17)27-15-18-2-1-3-19(14-18)25-22(26)16-28-21-9-12-24-13-10-21/h1-7,9-10,12-14H,8,15-16H2,(H,25,26)
InChIKeyQAEDEUNIGSFLDT-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.46
Rot. Bonds8

About N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-pyridin-4-ylsulfanylacetamide

N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-pyridin-4-ylsulfanylacetamide (PubChem CID 87005435) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-pyridin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-pyridin-4-ylsulfanylacetamide
PubChem CID87005435
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC NameN-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-pyridin-4-ylsulfanylacetamide
SMILESN#CCc1ccc(OCc2cccc(NC(=O)CSc3ccncc3)c2)cc1
InChIInChI=1S/C22H19N3O2S/c23-11-8-17-4-6-20(7-5-17)27-15-18-2-1-3-19(14-18)25-22(26)16-28-21-9-12-24-13-10-21/h1-7,9-10,12-14H,8,15-16H2,(H,25,26)
InChIKeyQAEDEUNIGSFLDT-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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Related Compounds

N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]cyclopentanecarboxamide
CID 154833379
N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]quinoline-4-carboxamide
CID 112836203
N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
CID 78901674
N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-(1,2,4-triazol-1-yl)pyridine-3-carboxamide
CID 112843389
2-(4-ethoxyphenyl)sulfanyl-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 55610898
2-(4-chlorophenyl)sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide
CID 7603938
N-[4-(hydroxymethyl)phenyl]-2-pyridin-4-ylsulfanylacetamide
CID 64792989
3-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 112838468
2-chloro-N-[3-(cyanomethyl)phenyl]acetamide
CID 130624468
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide
CID 51319532
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7628986
N-[4-(2-hydroxyethyl)phenyl]-2-pyridin-4-ylsulfanylacetamide
CID 61221777

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-pyridin-4-ylsulfanylacetamide?
The IUPAC name of N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-pyridin-4-ylsulfanylacetamide (CID 87005435) is N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-pyridin-4-ylsulfanylacetamide.
What is the SMILES notation for N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-pyridin-4-ylsulfanylacetamide?
The canonical SMILES for N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-pyridin-4-ylsulfanylacetamide is N#CCc1ccc(OCc2cccc(NC(=O)CSc3ccncc3)c2)cc1.
What is the InChIKey of N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-pyridin-4-ylsulfanylacetamide?
The InChIKey is QAEDEUNIGSFLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c23-11-8-17-4-6-20(7-5-17)27-15-18-2-1-3-19(14-18)25-22(26)16-28-21-9-12-24-13-10-21/h1-7,9-10,12-14H,8,15-16H2,(H,25,26).
What are the key properties of N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-pyridin-4-ylsulfanylacetamide?
N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-pyridin-4-ylsulfanylacetamide 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 N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-pyridin-4-ylsulfanylacetamide is sourced from PubChem (CID 87005435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).