3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide

C22H21N3O2S — CID 134801127

IUPAC3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide
SMILESCSc1ccc(-c2cccc(C(=O)NCC(=O)NCc3cccnc3)c2)cc1
InChIInChI=1S/C22H21N3O2S/c1-28-20-9-7-17(8-10-20)18-5-2-6-19(12-18)22(27)25-15-21(26)24-14-16-4-3-11-23-13-16/h2-13H,14-15H2,1H3,(H,24,26)(H,25,27)
InChIKeyQWIFBTFNYISJQF-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.52
Rot. Bonds7

About 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide

3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide (PubChem CID 134801127) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide
PubChem CID134801127
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide
SMILESCSc1ccc(-c2cccc(C(=O)NCC(=O)NCc3cccnc3)c2)cc1
InChIInChI=1S/C22H21N3O2S/c1-28-20-9-7-17(8-10-20)18-5-2-6-19(12-18)22(27)25-15-21(26)24-14-16-4-3-11-23-13-16/h2-13H,14-15H2,1H3,(H,24,26)(H,25,27)
InChIKeyQWIFBTFNYISJQF-UHFFFAOYSA-N
XLogP3.52
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide?
The IUPAC name of 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide (CID 134801127) is 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide is CSc1ccc(-c2cccc(C(=O)NCC(=O)NCc3cccnc3)c2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide?
The InChIKey is QWIFBTFNYISJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-28-20-9-7-17(8-10-20)18-5-2-6-19(12-18)22(27)25-15-21(26)24-14-16-4-3-11-23-13-16/h2-13H,14-15H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide?
3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide has a molecular weight of 391.50 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide is sourced from PubChem (CID 134801127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).