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

C26H25ClN6O3S — CID 74982597

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

N-[6-[4-[5-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 74982597) has the molecular formula C26H25ClN6O3S and a molecular weight of 537.05 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-(3-chloro-4-hydroxyphenyl)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-4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
• PubChem CID: 74982597
• Molecular Formula: C26H25ClN6O3S
• Molecular Weight: 537.05 g/mol
• Exact Mass: 536.14
• IUPAC Name: N-[6-[4-[5-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccc(O)c(Cl)c3)s2)nn1
• InChI: InChI=1S/C26H25ClN6O3S/c27-20-14-18(10-12-21(20)34)16-24(36)29-26-33-32-25(37-26)9-5-4-8-19-11-13-22(31-30-19)28-23(35)15-17-6-2-1-3-7-17/h1-3,6-7,10-14,34H,4-5,8-9,15-16H2,(H,28,31,35)(H,29,33,36)
• InChIKey: OLRKAUAWEWUQBE-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 129.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.05
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
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 N-[6-[4-[5-[[2-(3-chloro-4-hydroxyphenyl)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-4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 74982597) is N-[6-[4-[5-[[2-(3-chloro-4-hydroxyphenyl)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-4-hydroxyphenyl)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-4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccc(O)c(Cl)c3)s2)nn1.

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

The InChIKey is OLRKAUAWEWUQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O3S/c27-20-14-18(10-12-21(20)34)16-24(36)29-26-33-32-25(37-26)9-5-4-8-19-11-13-22(31-30-19)28-23(35)15-17-6-2-1-3-7-17/h1-3,6-7,10-14,34H,4-5,8-9,15-16H2,(H,28,31,35)(H,29,33,36).

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

N-[6-[4-[5-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 537.05 g/mol, XLogP of 4.61, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[5-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 74982597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).