N-ethyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]benzamide

C17H19N3O2S — CID 86991735

IUPACN-ethyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CNC(=O)CSc2ccncc2)c1
InChIInChI=1S/C17H19N3O2S/c1-2-19-17(22)14-5-3-4-13(10-14)11-20-16(21)12-23-15-6-8-18-9-7-15/h3-10H,2,11-12H2,1H3,(H,19,22)(H,20,21)
InChIKeyHRKXVDVVHAIJFO-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.24
Rot. Bonds7

About N-ethyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]benzamide

N-ethyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]benzamide (PubChem CID 86991735) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-ethyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]benzamide
PubChem CID86991735
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC NameN-ethyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CNC(=O)CSc2ccncc2)c1
InChIInChI=1S/C17H19N3O2S/c1-2-19-17(22)14-5-3-4-13(10-14)11-20-16(21)12-23-15-6-8-18-9-7-15/h3-10H,2,11-12H2,1H3,(H,19,22)(H,20,21)
InChIKeyHRKXVDVVHAIJFO-UHFFFAOYSA-N
XLogP2.24
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluorophenyl)methyl]-2-pyridin-4-ylsulfanylacetamide
CID 86926259
3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid
CID 60894962
2-phenylsulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 801588
N-[[2-(hydroxymethyl)phenyl]methyl]-2-pyridin-4-ylsulfanylacetamide
CID 110908962
1-N-ethyl-3-N-pyridin-4-ylbenzene-1,3-dicarboxamide
CID 70972162
3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide
CID 176788614
N-ethyl-3-(methylsulfanylmethyl)benzamide
CID 60667675
3-(aminomethyl)-N-ethylbenzamide
CID 16777664
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110953022
3-[[(1-aminocyclopropanecarbonyl)amino]methyl]-N-ethylbenzamide
CID 119734803
3-[[(2-amino-2-methylpentanoyl)amino]methyl]-N-ethylbenzamide
CID 119734851
N-ethyl-3-[[[2-methyl-3-(methylamino)propanoyl]amino]methyl]benzamide
CID 119734831

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]benzamide?
The IUPAC name of N-ethyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]benzamide (CID 86991735) is N-ethyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]benzamide?
The canonical SMILES for N-ethyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]benzamide is CCNC(=O)c1cccc(CNC(=O)CSc2ccncc2)c1.
What is the InChIKey of N-ethyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]benzamide?
The InChIKey is HRKXVDVVHAIJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-2-19-17(22)14-5-3-4-13(10-14)11-20-16(21)12-23-15-6-8-18-9-7-15/h3-10H,2,11-12H2,1H3,(H,19,22)(H,20,21).
What are the key properties of N-ethyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]benzamide?
N-ethyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]benzamide has a molecular weight of 329.43 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]benzamide is sourced from PubChem (CID 86991735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).