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

C22H13F3N4OS3 — CID 3132914

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

2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 3132914) has the molecular formula C22H13F3N4OS3 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
• PubChem CID: 3132914
• Molecular Formula: C22H13F3N4OS3
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.02
• IUPAC Name: 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
• SMILES: N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C22H13F3N4OS3/c23-22(24,25)15-9-16(18-7-4-8-31-18)27-20(14(15)10-26)32-12-19(30)29-21-28-17(11-33-21)13-5-2-1-3-6-13/h1-9,11H,12H2,(H,28,29,30)
• InChIKey: CASVHZCXTGQGFC-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 3132914) is 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1nc(-c2ccccc2)cs1.

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

The InChIKey is CASVHZCXTGQGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N4OS3/c23-22(24,25)15-9-16(18-7-4-8-31-18)27-20(14(15)10-26)32-12-19(30)29-21-28-17(11-33-21)13-5-2-1-3-6-13/h1-9,11H,12H2,(H,28,29,30).

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

2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 502.57 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3132914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).