3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide

C25H18Cl2N4OS2 — CID 23804381

About 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide

3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23804381) has the molecular formula C25H18Cl2N4OS2 and a molecular weight of 525.49 g/mol. Its IUPAC name is 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 23804381
• Molecular Formula: C25H18Cl2N4OS2
• Molecular Weight: 525.49 g/mol
• Exact Mass: 524.03
• IUPAC Name: 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: Cc1ccc(-c2ccc(C#N)c(SCCC(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)n2)cc1
• InChI: InChI=1S/C25H18Cl2N4OS2/c1-15-2-4-16(5-3-15)21-9-7-18(13-28)24(29-21)33-11-10-23(32)31-25-30-22(14-34-25)17-6-8-19(26)20(27)12-17/h2-9,12,14H,10-11H2,1H3,(H,30,31,32)
• InChIKey: VAXSFKNVBKJCHR-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.49
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide (CID 23804381) is 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide is Cc1ccc(-c2ccc(C#N)c(SCCC(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)n2)cc1.

What is the InChIKey of 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is VAXSFKNVBKJCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N4OS2/c1-15-2-4-16(5-3-15)21-9-7-18(13-28)24(29-21)33-11-10-23(32)31-25-30-22(14-34-25)17-6-8-19(26)20(27)12-17/h2-9,12,14H,10-11H2,1H3,(H,30,31,32).

What are the key properties of 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide?

3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 525.49 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23804381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).