benzyl N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate

C26H26N6O3S — CID 74982630

About benzyl N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate

benzyl N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 74982630) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is benzyl N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
• PubChem CID: 74982630
• Molecular Formula: C26H26N6O3S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.18
• IUPAC Name: benzyl N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
• SMILES: O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)OCc3ccccc3)s2)nn1
• InChI: InChI=1S/C26H26N6O3S/c33-23(17-19-9-3-1-4-10-19)27-22-16-15-21(29-30-22)13-7-8-14-24-31-32-25(36-24)28-26(34)35-18-20-11-5-2-6-12-20/h1-6,9-12,15-16H,7-8,13-14,17-18H2,(H,27,30,33)(H,28,32,34)
• InChIKey: AQFZZHOXUPAXEI-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate?

The IUPAC name of benzyl N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate (CID 74982630) is benzyl N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate is O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)OCc3ccccc3)s2)nn1.

What is the InChIKey of benzyl N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate?

The InChIKey is AQFZZHOXUPAXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c33-23(17-19-9-3-1-4-10-19)27-22-16-15-21(29-30-22)13-7-8-14-24-31-32-25(36-24)28-26(34)35-18-20-11-5-2-6-12-20/h1-6,9-12,15-16H,7-8,13-14,17-18H2,(H,27,30,33)(H,28,32,34).

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

benzyl N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 502.60 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 74982630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).