2-[[3-cyano-6-(3-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide

C18H12F3N5O2S2 — CID 3154968

About 2-[[3-cyano-6-(3-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide

2-[[3-cyano-6-(3-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 3154968) has the molecular formula C18H12F3N5O2S2 and a molecular weight of 451.46 g/mol. Its IUPAC name is 2-[[3-cyano-6-(3-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-6-(3-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 3154968
• Molecular Formula: C18H12F3N5O2S2
• Molecular Weight: 451.46 g/mol
• Exact Mass: 451.04
• IUPAC Name: 2-[[3-cyano-6-(3-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
• SMILES: COc1cccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3nncs3)n2)c1
• InChI: InChI=1S/C18H12F3N5O2S2/c1-28-11-4-2-3-10(5-11)14-6-13(18(19,20)21)12(7-22)16(24-14)29-8-15(27)25-17-26-23-9-30-17/h2-6,9H,8H2,1H3,(H,25,26,27)
• InChIKey: LLRPUJVHPLXYKI-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.46
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[3-cyano-6-(3-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide (CID 3154968) is 2-[[3-cyano-6-(3-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[[3-cyano-6-(3-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide is COc1cccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3nncs3)n2)c1.

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

The InChIKey is LLRPUJVHPLXYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O2S2/c1-28-11-4-2-3-10(5-11)14-6-13(18(19,20)21)12(7-22)16(24-14)29-8-15(27)25-17-26-23-9-30-17/h2-6,9H,8H2,1H3,(H,25,26,27).

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

2-[[3-cyano-6-(3-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 451.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-6-(3-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 3154968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).