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

C29H32N6O4S2 — CID 147577272

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

N-[6-[4-[5-[[2-[3-(2-methylsulfonylethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 147577272) has the molecular formula C29H32N6O4S2 and a molecular weight of 592.75 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-[3-(2-methylsulfonylethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[6-[4-[5-[[2-[3-(2-methylsulfonylethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
• PubChem CID: 147577272
• Molecular Formula: C29H32N6O4S2
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.19
• IUPAC Name: N-[6-[4-[5-[[2-[3-(2-methylsulfonylethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
• SMILES: CS(=O)(=O)CCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1
• InChI: InChI=1S/C29H32N6O4S2/c1-41(38,39)17-16-22-10-7-11-23(18-22)20-27(37)31-29-35-34-28(40-29)13-6-5-12-24-14-15-25(33-32-24)30-26(36)19-21-8-3-2-4-9-21/h2-4,7-11,14-15,18H,5-6,12-13,16-17,19-20H2,1H3,(H,30,33,36)(H,31,35,37)
• InChIKey: FVSJRCLIGLATRR-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 143.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(2-methylsulfonylethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?

The IUPAC name of N-[6-[4-[5-[[2-[3-(2-methylsulfonylethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 147577272) is N-[6-[4-[5-[[2-[3-(2-methylsulfonylethyl)phenyl]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-(2-methylsulfonylethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?

The canonical SMILES for N-[6-[4-[5-[[2-[3-(2-methylsulfonylethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is CS(=O)(=O)CCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1.

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

The InChIKey is FVSJRCLIGLATRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4S2/c1-41(38,39)17-16-22-10-7-11-23(18-22)20-27(37)31-29-35-34-28(40-29)13-6-5-12-24-14-15-25(33-32-24)30-26(36)19-21-8-3-2-4-9-21/h2-4,7-11,14-15,18H,5-6,12-13,16-17,19-20H2,1H3,(H,30,33,36)(H,31,35,37).

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

N-[6-[4-[5-[[2-[3-(2-methylsulfonylethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 592.75 g/mol, XLogP of 3.84, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[5-[[2-[3-(2-methylsulfonylethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 147577272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).