N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxypyridine-3-carboxamide

C21H20N2O2S — CID 2797892

IUPACN-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxypyridine-3-carboxamide
SMILESCc1ccc(SCCNC(=O)c2cccnc2Oc2ccccc2)cc1
InChIInChI=1S/C21H20N2O2S/c1-16-9-11-18(12-10-16)26-15-14-22-20(24)19-8-5-13-23-21(19)25-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,22,24)
InChIKeyAYRBQTFXGVAGDB-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.70
Rot. Bonds7

About N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxypyridine-3-carboxamide

N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxypyridine-3-carboxamide (PubChem CID 2797892) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxypyridine-3-carboxamide
PubChem CID2797892
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC NameN-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxypyridine-3-carboxamide
SMILESCc1ccc(SCCNC(=O)c2cccnc2Oc2ccccc2)cc1
InChIInChI=1S/C21H20N2O2S/c1-16-9-11-18(12-10-16)26-15-14-22-20(24)19-8-5-13-23-21(19)25-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,22,24)
InChIKeyAYRBQTFXGVAGDB-UHFFFAOYSA-N
XLogP4.70
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxypyridine-3-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxypyridine-3-carboxamide (CID 2797892) is N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxypyridine-3-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxypyridine-3-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxypyridine-3-carboxamide is Cc1ccc(SCCNC(=O)c2cccnc2Oc2ccccc2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxypyridine-3-carboxamide?
The InChIKey is AYRBQTFXGVAGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-16-9-11-18(12-10-16)26-15-14-22-20(24)19-8-5-13-23-21(19)25-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,22,24).
What are the key properties of N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxypyridine-3-carboxamide?
N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxypyridine-3-carboxamide has a molecular weight of 364.47 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxypyridine-3-carboxamide is sourced from PubChem (CID 2797892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).