2-benzyl-N-(4-pyridin-2-ylphenyl)-3-sulfanylpropanamide

C21H20N2OS — CID 87951837

IUPAC2-benzyl-N-(4-pyridin-2-ylphenyl)-3-sulfanylpropanamide
SMILESO=C(Nc1ccc(-c2ccccn2)cc1)C(CS)Cc1ccccc1
InChIInChI=1S/C21H20N2OS/c24-21(18(15-25)14-16-6-2-1-3-7-16)23-19-11-9-17(10-12-19)20-8-4-5-13-22-20/h1-13,18,25H,14-15H2,(H,23,24)
InChIKeyYUIJJGXHXGUNAW-UHFFFAOYSA-N
MW348.47 g/mol
LogP4.48
Rot. Bonds6

About 2-benzyl-N-(4-pyridin-2-ylphenyl)-3-sulfanylpropanamide

2-benzyl-N-(4-pyridin-2-ylphenyl)-3-sulfanylpropanamide (PubChem CID 87951837) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-benzyl-N-(4-pyridin-2-ylphenyl)-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-benzyl-N-(4-pyridin-2-ylphenyl)-3-sulfanylpropanamide
PubChem CID87951837
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name2-benzyl-N-(4-pyridin-2-ylphenyl)-3-sulfanylpropanamide
SMILESO=C(Nc1ccc(-c2ccccn2)cc1)C(CS)Cc1ccccc1
InChIInChI=1S/C21H20N2OS/c24-21(18(15-25)14-16-6-2-1-3-7-16)23-19-11-9-17(10-12-19)20-8-4-5-13-22-20/h1-13,18,25H,14-15H2,(H,23,24)
InChIKeyYUIJJGXHXGUNAW-UHFFFAOYSA-N
XLogP4.48
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(4-pyridin-2-ylphenyl)-3-sulfanylpropanamide?
The IUPAC name of 2-benzyl-N-(4-pyridin-2-ylphenyl)-3-sulfanylpropanamide (CID 87951837) is 2-benzyl-N-(4-pyridin-2-ylphenyl)-3-sulfanylpropanamide.
What is the SMILES notation for 2-benzyl-N-(4-pyridin-2-ylphenyl)-3-sulfanylpropanamide?
The canonical SMILES for 2-benzyl-N-(4-pyridin-2-ylphenyl)-3-sulfanylpropanamide is O=C(Nc1ccc(-c2ccccn2)cc1)C(CS)Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-(4-pyridin-2-ylphenyl)-3-sulfanylpropanamide?
The InChIKey is YUIJJGXHXGUNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS/c24-21(18(15-25)14-16-6-2-1-3-7-16)23-19-11-9-17(10-12-19)20-8-4-5-13-22-20/h1-13,18,25H,14-15H2,(H,23,24).
What are the key properties of 2-benzyl-N-(4-pyridin-2-ylphenyl)-3-sulfanylpropanamide?
2-benzyl-N-(4-pyridin-2-ylphenyl)-3-sulfanylpropanamide has a molecular weight of 348.47 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(4-pyridin-2-ylphenyl)-3-sulfanylpropanamide is sourced from PubChem (CID 87951837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).