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

C19H13F3N4OS2 — CID 16957377

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

3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 16957377) has the molecular formula C19H13F3N4OS2 and a molecular weight of 434.47 g/mol. Its IUPAC name is 3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
• PubChem CID: 16957377
• Molecular Formula: C19H13F3N4OS2
• Molecular Weight: 434.47 g/mol
• Exact Mass: 434.05
• IUPAC Name: 3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
• SMILES: N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCCC(=O)Nc1nccs1
• InChI: InChI=1S/C19H13F3N4OS2/c20-19(21,22)14-10-15(12-4-2-1-3-5-12)25-17(13(14)11-23)28-8-6-16(27)26-18-24-7-9-29-18/h1-5,7,9-10H,6,8H2,(H,24,26,27)
• InChIKey: ZRWKZNNATQDFBK-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.47
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 16957377) is 3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

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

The canonical SMILES for 3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCCC(=O)Nc1nccs1.

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

The InChIKey is ZRWKZNNATQDFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4OS2/c20-19(21,22)14-10-15(12-4-2-1-3-5-12)25-17(13(14)11-23)28-8-6-16(27)26-18-24-7-9-29-18/h1-5,7,9-10H,6,8H2,(H,24,26,27).

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

3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 434.47 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 16957377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).