6-(4-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-phenylpyridine-3-carbonitrile

C25H25N3OS — CID 3133383

IUPAC6-(4-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-phenylpyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCCN3CCOCC3)n2)cc1
InChIInChI=1S/C25H25N3OS/c1-19-7-9-21(10-8-19)24-17-22(20-5-3-2-4-6-20)23(18-26)25(27-24)30-16-13-28-11-14-29-15-12-28/h2-10,17H,11-16H2,1H3
InChIKeyBUFNBMVRTGWUGA-UHFFFAOYSA-N
MW415.56 g/mol
LogP5.02
Rot. Bonds6

About 6-(4-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-phenylpyridine-3-carbonitrile

6-(4-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-phenylpyridine-3-carbonitrile (PubChem CID 3133383) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is 6-(4-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-phenylpyridine-3-carbonitrile
PubChem CID3133383
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name6-(4-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-phenylpyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCCN3CCOCC3)n2)cc1
InChIInChI=1S/C25H25N3OS/c1-19-7-9-21(10-8-19)24-17-22(20-5-3-2-4-6-20)23(18-26)25(27-24)30-16-13-28-11-14-29-15-12-28/h2-10,17H,11-16H2,1H3
InChIKeyBUFNBMVRTGWUGA-UHFFFAOYSA-N
XLogP5.02
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 6-(4-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-phenylpyridine-3-carbonitrile (CID 3133383) is 6-(4-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 6-(4-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-phenylpyridine-3-carbonitrile is Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCCN3CCOCC3)n2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-phenylpyridine-3-carbonitrile?
The InChIKey is BUFNBMVRTGWUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-19-7-9-21(10-8-19)24-17-22(20-5-3-2-4-6-20)23(18-26)25(27-24)30-16-13-28-11-14-29-15-12-28/h2-10,17H,11-16H2,1H3.
What are the key properties of 6-(4-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-phenylpyridine-3-carbonitrile?
6-(4-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 415.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 3133383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).