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

C33H38N8O4S — CID 74982670

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

N-[6-[4-[5-[[2-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 74982670) has the molecular formula C33H38N8O4S and a molecular weight of 642.79 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[6-[4-[5-[[2-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
• PubChem CID: 74982670
• Molecular Formula: C33H38N8O4S
• Molecular Weight: 642.79 g/mol
• Exact Mass: 642.27
• IUPAC Name: N-[6-[4-[5-[[2-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
• SMILES: O=C(CN1CCOCC1)NCc1ccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)cc1
• InChI: InChI=1S/C33H38N8O4S/c42-29(20-24-6-2-1-3-7-24)35-28-15-14-27(37-38-28)8-4-5-9-32-39-40-33(46-32)36-30(43)21-25-10-12-26(13-11-25)22-34-31(44)23-41-16-18-45-19-17-41/h1-3,6-7,10-15H,4-5,8-9,16-23H2,(H,34,44)(H,35,38,42)(H,36,40,43)
• InChIKey: LHBNSVMTFYHEPI-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 151.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.79
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[6-[4-[5-[[2-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 74982670) is N-[6-[4-[5-[[2-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

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

The canonical SMILES for N-[6-[4-[5-[[2-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is O=C(CN1CCOCC1)NCc1ccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)cc1.

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

The InChIKey is LHBNSVMTFYHEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O4S/c42-29(20-24-6-2-1-3-7-24)35-28-15-14-27(37-38-28)8-4-5-9-32-39-40-33(46-32)36-30(43)21-25-10-12-26(13-11-25)22-34-31(44)23-41-16-18-45-19-17-41/h1-3,6-7,10-15H,4-5,8-9,16-23H2,(H,34,44)(H,35,38,42)(H,36,40,43).

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

N-[6-[4-[5-[[2-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 642.79 g/mol, XLogP of 3.20, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[5-[[2-[4-[[(2-morpholin-4-ylacetyl)amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 74982670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).