N-[6-[4-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]methyl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C28H27F3N8O3S — CID 118212067

About N-[6-[4-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]methyl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[6-[4-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]methyl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 118212067) has the molecular formula C28H27F3N8O3S and a molecular weight of 612.64 g/mol. Its IUPAC name is N-[6-[4-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]methyl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[6-[4-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]methyl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 118212067
• Molecular Formula: C28H27F3N8O3S
• Molecular Weight: 612.64 g/mol
• Exact Mass: 612.19
• IUPAC Name: N-[6-[4-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]methyl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(N2CCC(Cc3nnc(NC(=O)Cc4ccccn4)s3)CC2)nn1
• InChI: InChI=1S/C28H27F3N8O3S/c29-28(30,31)42-21-6-3-4-19(14-21)15-24(40)33-22-7-8-23(36-35-22)39-12-9-18(10-13-39)16-26-37-38-27(43-26)34-25(41)17-20-5-1-2-11-32-20/h1-8,11,14,18H,9-10,12-13,15-17H2,(H,33,35,40)(H,34,38,41)
• InChIKey: KJYOWBYDRCTWGX-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 135.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.64
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]methyl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of N-[6-[4-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]methyl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 118212067) is N-[6-[4-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]methyl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for N-[6-[4-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]methyl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for N-[6-[4-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]methyl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(N2CCC(Cc3nnc(NC(=O)Cc4ccccn4)s3)CC2)nn1.

What is the InChIKey of N-[6-[4-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]methyl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is KJYOWBYDRCTWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O3S/c29-28(30,31)42-21-6-3-4-19(14-21)15-24(40)33-22-7-8-23(36-35-22)39-12-9-18(10-13-39)16-26-37-38-27(43-26)34-25(41)17-20-5-1-2-11-32-20/h1-8,11,14,18H,9-10,12-13,15-17H2,(H,33,35,40)(H,34,38,41).

What are the key properties of N-[6-[4-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]methyl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

N-[6-[4-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]methyl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 612.64 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]methyl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 118212067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).