N-[5-[4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide

C28H30N8O2S — CID 168863554

About N-[5-[4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide

N-[5-[4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide (PubChem CID 168863554) has the molecular formula C28H30N8O2S and a molecular weight of 542.67 g/mol. Its IUPAC name is N-[5-[4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide.

Molecular Properties

• Compound Name: N-[5-[4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide
• PubChem CID: 168863554
• Molecular Formula: C28H30N8O2S
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.22
• IUPAC Name: N-[5-[4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide
• SMILES: Cc1cc(C2CC2)cc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccn4)s3)nn2)n1
• InChI: InChI=1S/C28H30N8O2S/c1-18-14-20(19-9-10-19)15-23(30-18)17-25(37)31-24-12-11-21(33-34-24)6-2-3-8-27-35-36-28(39-27)32-26(38)16-22-7-4-5-13-29-22/h4-5,7,11-15,19H,2-3,6,8-10,16-17H2,1H3,(H,31,34,37)(H,32,36,38)
• InChIKey: VPZYHAOGLVHDRT-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 135.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide?

The IUPAC name of N-[5-[4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide (CID 168863554) is N-[5-[4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide.

What is the SMILES notation for N-[5-[4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide?

The canonical SMILES for N-[5-[4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide is Cc1cc(C2CC2)cc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccn4)s3)nn2)n1.

What is the InChIKey of N-[5-[4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide?

The InChIKey is VPZYHAOGLVHDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2S/c1-18-14-20(19-9-10-19)15-23(30-18)17-25(37)31-24-12-11-21(33-34-24)6-2-3-8-27-35-36-28(39-27)32-26(38)16-22-7-4-5-13-29-22/h4-5,7,11-15,19H,2-3,6,8-10,16-17H2,1H3,(H,31,34,37)(H,32,36,38).

What are the key properties of N-[5-[4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide?

N-[5-[4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide has a molecular weight of 542.67 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 168863554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).