2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide

C25H20N4O2S2 — CID 1115251

IUPAC2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ncc(C)s3)c2C#N)cc1
InChIInChI=1S/C25H20N4O2S2/c1-16-14-27-25(33-16)29-23(30)15-32-24-21(13-26)20(17-8-10-19(31-2)11-9-17)12-22(28-24)18-6-4-3-5-7-18/h3-12,14H,15H2,1-2H3,(H,27,29,30)
InChIKeyMSHVOLLITPGJFK-UHFFFAOYSA-N
MW472.60 g/mol
LogP5.79
Rot. Bonds7

About 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide

2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 1115251) has the molecular formula C25H20N4O2S2 and a molecular weight of 472.60 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID1115251
Molecular FormulaC25H20N4O2S2
Molecular Weight472.60 g/mol
Exact Mass472.10
IUPAC Name2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ncc(C)s3)c2C#N)cc1
InChIInChI=1S/C25H20N4O2S2/c1-16-14-27-25(33-16)29-23(30)15-32-24-21(13-26)20(17-8-10-19(31-2)11-9-17)12-22(28-24)18-6-4-3-5-7-18/h3-12,14H,15H2,1-2H3,(H,27,29,30)
InChIKeyMSHVOLLITPGJFK-UHFFFAOYSA-N
XLogP5.79
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide (CID 1115251) is 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide is COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ncc(C)s3)c2C#N)cc1.
What is the InChIKey of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is MSHVOLLITPGJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S2/c1-16-14-27-25(33-16)29-23(30)15-32-24-21(13-26)20(17-8-10-19(31-2)11-9-17)12-22(28-24)18-6-4-3-5-7-18/h3-12,14H,15H2,1-2H3,(H,27,29,30).
What are the key properties of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 472.60 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 1115251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).