N-[5-[3-[5-[[2-(6-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C27H23F3N8O3S2 — CID 123526969

About N-[5-[3-[5-[[2-(6-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[5-[3-[5-[[2-(6-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 123526969) has the molecular formula C27H23F3N8O3S2 and a molecular weight of 628.66 g/mol. Its IUPAC name is N-[5-[3-[5-[[2-(6-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[3-[5-[[2-(6-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 123526969
• Molecular Formula: C27H23F3N8O3S2
• Molecular Weight: 628.66 g/mol
• Exact Mass: 628.13
• IUPAC Name: N-[5-[3-[5-[[2-(6-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• SMILES: N#Cc1cccc(CC(=O)Nc2nnc(C3CCCC(c4nnc(NC(=O)Cc5cccc(OC(F)(F)F)c5)s4)C3)s2)n1
• InChI: InChI=1S/C27H23F3N8O3S2/c28-27(29,30)41-20-9-1-4-15(10-20)11-21(39)33-25-37-35-23(42-25)16-5-2-6-17(12-16)24-36-38-26(43-24)34-22(40)13-18-7-3-8-19(14-31)32-18/h1,3-4,7-10,16-17H,2,5-6,11-13H2,(H,33,37,39)(H,34,38,40)
• InChIKey: CVKUPCNVGJYHOY-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 155.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.66
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[5-[[2-(6-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of N-[5-[3-[5-[[2-(6-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 123526969) is N-[5-[3-[5-[[2-(6-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for N-[5-[3-[5-[[2-(6-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for N-[5-[3-[5-[[2-(6-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is N#Cc1cccc(CC(=O)Nc2nnc(C3CCCC(c4nnc(NC(=O)Cc5cccc(OC(F)(F)F)c5)s4)C3)s2)n1.

What is the InChIKey of N-[5-[3-[5-[[2-(6-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is CVKUPCNVGJYHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O3S2/c28-27(29,30)41-20-9-1-4-15(10-20)11-21(39)33-25-37-35-23(42-25)16-5-2-6-17(12-16)24-36-38-26(43-24)34-22(40)13-18-7-3-8-19(14-31)32-18/h1,3-4,7-10,16-17H,2,5-6,11-13H2,(H,33,37,39)(H,34,38,40).

What are the key properties of N-[5-[3-[5-[[2-(6-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

N-[5-[3-[5-[[2-(6-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 628.66 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[5-[[2-(6-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 123526969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).