N-[6-[4-[5-(benzylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide

C26H27N7O2S — CID 74982608

About N-[6-[4-[5-(benzylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide

N-[6-[4-[5-(benzylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 74982608) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is N-[6-[4-[5-(benzylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[6-[4-[5-(benzylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
• PubChem CID: 74982608
• Molecular Formula: C26H27N7O2S
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.19
• IUPAC Name: N-[6-[4-[5-(benzylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)NCc3ccccc3)s2)nn1
• InChI: InChI=1S/C26H27N7O2S/c34-23(17-19-9-3-1-4-10-19)28-22-16-15-21(30-31-22)13-7-8-14-24-32-33-26(36-24)29-25(35)27-18-20-11-5-2-6-12-20/h1-6,9-12,15-16H,7-8,13-14,17-18H2,(H,28,31,34)(H2,27,29,33,35)
• InChIKey: NOYDFIFBPUOSCR-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 121.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(benzylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?

The IUPAC name of N-[6-[4-[5-(benzylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 74982608) is N-[6-[4-[5-(benzylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

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

The canonical SMILES for N-[6-[4-[5-(benzylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)NCc3ccccc3)s2)nn1.

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

The InChIKey is NOYDFIFBPUOSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S/c34-23(17-19-9-3-1-4-10-19)28-22-16-15-21(30-31-22)13-7-8-14-24-32-33-26(36-24)29-25(35)27-18-20-11-5-2-6-12-20/h1-6,9-12,15-16H,7-8,13-14,17-18H2,(H,28,31,34)(H2,27,29,33,35).

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

N-[6-[4-[5-(benzylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 501.62 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[5-(benzylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 74982608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).