N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-piperidin-1-ylsulfonylcarbonimidoyl]carbamimidoyl]acetamide

C25H30ClN7O3S — CID 176623271

About N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-piperidin-1-ylsulfonylcarbonimidoyl]carbamimidoyl]acetamide

N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-piperidin-1-ylsulfonylcarbonimidoyl]carbamimidoyl]acetamide (PubChem CID 176623271) has the molecular formula C25H30ClN7O3S and a molecular weight of 544.08 g/mol. Its IUPAC name is N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-piperidin-1-ylsulfonylcarbonimidoyl]carbamimidoyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-piperidin-1-ylsulfonylcarbonimidoyl]carbamimidoyl]acetamide
• PubChem CID: 176623271
• Molecular Formula: C25H30ClN7O3S
• Molecular Weight: 544.08 g/mol
• Exact Mass: 543.18
• IUPAC Name: N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-piperidin-1-ylsulfonylcarbonimidoyl]carbamimidoyl]acetamide
• SMILES: CC(=O)N/C(N)=N/C(=N/S(=O)(=O)N1CCCCC1)N1CC[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C25H30ClN7O3S/c1-18(34)28-24(27)29-25(31-37(35,36)32-15-6-3-7-16-32)33-17-14-22(19-8-4-2-5-9-19)23(30-33)20-10-12-21(26)13-11-20/h2,4-5,8-13,22H,3,6-7,14-17H2,1H3,(H3,27,28,29,31,34)/t22-/m1/s1
• InChIKey: NSJYLUOEVIIXDE-JOCHJYFZSA-N
• XLogP: 3.07
• TPSA: 132.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.08
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-piperidin-1-ylsulfonylcarbonimidoyl]carbamimidoyl]acetamide?

The IUPAC name of N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-piperidin-1-ylsulfonylcarbonimidoyl]carbamimidoyl]acetamide (CID 176623271) is N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-piperidin-1-ylsulfonylcarbonimidoyl]carbamimidoyl]acetamide.

What is the SMILES notation for N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-piperidin-1-ylsulfonylcarbonimidoyl]carbamimidoyl]acetamide?

The canonical SMILES for N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-piperidin-1-ylsulfonylcarbonimidoyl]carbamimidoyl]acetamide is CC(=O)N/C(N)=N/C(=N/S(=O)(=O)N1CCCCC1)N1CC[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1.

What is the InChIKey of N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-piperidin-1-ylsulfonylcarbonimidoyl]carbamimidoyl]acetamide?

The InChIKey is NSJYLUOEVIIXDE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H30ClN7O3S/c1-18(34)28-24(27)29-25(31-37(35,36)32-15-6-3-7-16-32)33-17-14-22(19-8-4-2-5-9-19)23(30-33)20-10-12-21(26)13-11-20/h2,4-5,8-13,22H,3,6-7,14-17H2,1H3,(H3,27,28,29,31,34)/t22-/m1/s1.

What are the key properties of N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-piperidin-1-ylsulfonylcarbonimidoyl]carbamimidoyl]acetamide?

N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-piperidin-1-ylsulfonylcarbonimidoyl]carbamimidoyl]acetamide has a molecular weight of 544.08 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-piperidin-1-ylsulfonylcarbonimidoyl]carbamimidoyl]acetamide is sourced from PubChem (CID 176623271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).