N-[5-[4-[6-[[2-[3-[(4-methyl-3,4-dihydropyrazol-2-yl)methyl]phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C31H34N8O2S — CID 123139646

About N-[5-[4-[6-[[2-[3-[(4-methyl-3,4-dihydropyrazol-2-yl)methyl]phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

N-[5-[4-[6-[[2-[3-[(4-methyl-3,4-dihydropyrazol-2-yl)methyl]phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 123139646) has the molecular formula C31H34N8O2S and a molecular weight of 582.73 g/mol. Its IUPAC name is N-[5-[4-[6-[[2-[3-[(4-methyl-3,4-dihydropyrazol-2-yl)methyl]phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[4-[6-[[2-[3-[(4-methyl-3,4-dihydropyrazol-2-yl)methyl]phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• PubChem CID: 123139646
• Molecular Formula: C31H34N8O2S
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.25
• IUPAC Name: N-[5-[4-[6-[[2-[3-[(4-methyl-3,4-dihydropyrazol-2-yl)methyl]phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• SMILES: CC1C=NN(Cc2cccc(CC(=O)Nc3ccc(CCCCc4nnc(NC(=O)Cc5ccccc5)s4)nn3)c2)C1
• InChI: InChI=1S/C31H34N8O2S/c1-22-19-32-39(20-22)21-25-11-7-10-24(16-25)18-28(40)33-27-15-14-26(35-36-27)12-5-6-13-30-37-38-31(42-30)34-29(41)17-23-8-3-2-4-9-23/h2-4,7-11,14-16,19,22H,5-6,12-13,17-18,20-21H2,1H3,(H,33,36,40)(H,34,38,41)
• InChIKey: IUKGUBOCZXRUDH-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 125.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	4.69
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-[3-[(4-methyl-3,4-dihydropyrazol-2-yl)methyl]phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The IUPAC name of N-[5-[4-[6-[[2-[3-[(4-methyl-3,4-dihydropyrazol-2-yl)methyl]phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 123139646) is N-[5-[4-[6-[[2-[3-[(4-methyl-3,4-dihydropyrazol-2-yl)methyl]phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

What is the SMILES notation for N-[5-[4-[6-[[2-[3-[(4-methyl-3,4-dihydropyrazol-2-yl)methyl]phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The canonical SMILES for N-[5-[4-[6-[[2-[3-[(4-methyl-3,4-dihydropyrazol-2-yl)methyl]phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is CC1C=NN(Cc2cccc(CC(=O)Nc3ccc(CCCCc4nnc(NC(=O)Cc5ccccc5)s4)nn3)c2)C1.

What is the InChIKey of N-[5-[4-[6-[[2-[3-[(4-methyl-3,4-dihydropyrazol-2-yl)methyl]phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The InChIKey is IUKGUBOCZXRUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O2S/c1-22-19-32-39(20-22)21-25-11-7-10-24(16-25)18-28(40)33-27-15-14-26(35-36-27)12-5-6-13-30-37-38-31(42-30)34-29(41)17-23-8-3-2-4-9-23/h2-4,7-11,14-16,19,22H,5-6,12-13,17-18,20-21H2,1H3,(H,33,36,40)(H,34,38,41).

What are the key properties of N-[5-[4-[6-[[2-[3-[(4-methyl-3,4-dihydropyrazol-2-yl)methyl]phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

N-[5-[4-[6-[[2-[3-[(4-methyl-3,4-dihydropyrazol-2-yl)methyl]phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 582.73 g/mol, XLogP of 4.69, 13 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-[3-[(4-methyl-3,4-dihydropyrazol-2-yl)methyl]phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 123139646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).