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

C26H24ClFN6O2S — CID 74982756

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

N-[6-[4-[5-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 74982756) has the molecular formula C26H24ClFN6O2S and a molecular weight of 539.04 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[6-[4-[5-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
• PubChem CID: 74982756
• Molecular Formula: C26H24ClFN6O2S
• Molecular Weight: 539.04 g/mol
• Exact Mass: 538.14
• IUPAC Name: N-[6-[4-[5-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(Cl)c3F)s2)nn1
• InChI: InChI=1S/C26H24ClFN6O2S/c27-20-11-6-9-18(25(20)28)16-23(36)30-26-34-33-24(37-26)12-5-4-10-19-13-14-21(32-31-19)29-22(35)15-17-7-2-1-3-8-17/h1-3,6-9,11,13-14H,4-5,10,12,15-16H2,(H,29,32,35)(H,30,34,36)
• InChIKey: PKRGUODCYFHJNV-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.04
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
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-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?

The IUPAC name of N-[6-[4-[5-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 74982756) is N-[6-[4-[5-[[2-(3-chloro-2-fluorophenyl)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-(3-chloro-2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?

The canonical SMILES for N-[6-[4-[5-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(Cl)c3F)s2)nn1.

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

The InChIKey is PKRGUODCYFHJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O2S/c27-20-11-6-9-18(25(20)28)16-23(36)30-26-34-33-24(37-26)12-5-4-10-19-13-14-21(32-31-19)29-22(35)15-17-7-2-1-3-8-17/h1-3,6-9,11,13-14H,4-5,10,12,15-16H2,(H,29,32,35)(H,30,34,36).

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

N-[6-[4-[5-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 539.04 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[5-[[2-(3-chloro-2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 74982756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).