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

C29H34N6O4S — CID 139499389

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

N-[6-[4-[2-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]-3-methyl-2H-1,3,4-thiadiazol-5-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 139499389) has the molecular formula C29H34N6O4S and a molecular weight of 562.70 g/mol. Its IUPAC name is N-[6-[4-[2-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]-3-methyl-2H-1,3,4-thiadiazol-5-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[6-[4-[2-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]-3-methyl-2H-1,3,4-thiadiazol-5-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
• PubChem CID: 139499389
• Molecular Formula: C29H34N6O4S
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.24
• IUPAC Name: N-[6-[4-[2-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]-3-methyl-2H-1,3,4-thiadiazol-5-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
• SMILES: CN1N=C(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)SC1NC(=O)Cc1cccc(OCCO)c1
• InChI: InChI=1S/C29H34N6O4S/c1-35-29(31-27(38)20-22-10-7-12-24(18-22)39-17-16-36)40-28(34-35)13-6-5-11-23-14-15-25(33-32-23)30-26(37)19-21-8-3-2-4-9-21/h2-4,7-10,12,14-15,18,29,36H,5-6,11,13,16-17,19-20H2,1H3,(H,31,38)(H,30,33,37)
• InChIKey: RMZIJWOSYLNRAS-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 129.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
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-[2-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]-3-methyl-2H-1,3,4-thiadiazol-5-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?

The IUPAC name of N-[6-[4-[2-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]-3-methyl-2H-1,3,4-thiadiazol-5-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 139499389) is N-[6-[4-[2-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]-3-methyl-2H-1,3,4-thiadiazol-5-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

What is the SMILES notation for N-[6-[4-[2-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]-3-methyl-2H-1,3,4-thiadiazol-5-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?

The canonical SMILES for N-[6-[4-[2-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]-3-methyl-2H-1,3,4-thiadiazol-5-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is CN1N=C(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)SC1NC(=O)Cc1cccc(OCCO)c1.

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

The InChIKey is RMZIJWOSYLNRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4S/c1-35-29(31-27(38)20-22-10-7-12-24(18-22)39-17-16-36)40-28(34-35)13-6-5-11-23-14-15-25(33-32-23)30-26(37)19-21-8-3-2-4-9-21/h2-4,7-10,12,14-15,18,29,36H,5-6,11,13,16-17,19-20H2,1H3,(H,31,38)(H,30,33,37).

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

N-[6-[4-[2-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]-3-methyl-2H-1,3,4-thiadiazol-5-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 562.70 g/mol, XLogP of 3.38, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[2-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]-3-methyl-2H-1,3,4-thiadiazol-5-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 139499389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).