4-[[methyl-[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]benzamide

C17H19N3O2S — CID 47051755

IUPAC4-[[methyl-[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]benzamide
SMILESCN(Cc1ccc(C(N)=O)cc1)C(=O)CSCc1ccccn1
InChIInChI=1S/C17H19N3O2S/c1-20(10-13-5-7-14(8-6-13)17(18)22)16(21)12-23-11-15-4-2-3-9-19-15/h2-9H,10-12H2,1H3,(H2,18,22)
InChIKeyPOLRTNUOMAGPIG-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.07
Rot. Bonds7

About 4-[[methyl-[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]benzamide

4-[[methyl-[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]benzamide (PubChem CID 47051755) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 4-[[methyl-[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[methyl-[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]benzamide
PubChem CID47051755
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name4-[[methyl-[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]benzamide
SMILESCN(Cc1ccc(C(N)=O)cc1)C(=O)CSCc1ccccn1
InChIInChI=1S/C17H19N3O2S/c1-20(10-13-5-7-14(8-6-13)17(18)22)16(21)12-23-11-15-4-2-3-9-19-15/h2-9H,10-12H2,1H3,(H2,18,22)
InChIKeyPOLRTNUOMAGPIG-UHFFFAOYSA-N
XLogP2.07
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]benzamide?
The IUPAC name of 4-[[methyl-[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]benzamide (CID 47051755) is 4-[[methyl-[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[methyl-[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[methyl-[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]benzamide is CN(Cc1ccc(C(N)=O)cc1)C(=O)CSCc1ccccn1.
What is the InChIKey of 4-[[methyl-[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]benzamide?
The InChIKey is POLRTNUOMAGPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-20(10-13-5-7-14(8-6-13)17(18)22)16(21)12-23-11-15-4-2-3-9-19-15/h2-9H,10-12H2,1H3,(H2,18,22).
What are the key properties of 4-[[methyl-[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]benzamide?
4-[[methyl-[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]benzamide has a molecular weight of 329.43 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]benzamide is sourced from PubChem (CID 47051755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).