2-[3-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-[6-[4-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide

C32H39N7O3S — CID 146174609

About 2-[3-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-[6-[4-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide

2-[3-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-[6-[4-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide (PubChem CID 146174609) has the molecular formula C32H39N7O3S and a molecular weight of 601.78 g/mol. Its IUPAC name is 2-[3-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-[6-[4-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-[6-[4-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
• PubChem CID: 146174609
• Molecular Formula: C32H39N7O3S
• Molecular Weight: 601.78 g/mol
• Exact Mass: 601.28
• IUPAC Name: 2-[3-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-[6-[4-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
• SMILES: CCN(CC)C(=O)COc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NCCc4ccccc4)s3)nn2)c1
• InChI: InChI=1S/C32H39N7O3S/c1-3-39(4-2)31(41)23-42-27-15-10-13-25(21-27)22-29(40)34-28-18-17-26(35-36-28)14-8-9-16-30-37-38-32(43-30)33-20-19-24-11-6-5-7-12-24/h5-7,10-13,15,17-18,21H,3-4,8-9,14,16,19-20,22-23H2,1-2H3,(H,33,38)(H,34,36,40)
• InChIKey: WZJYQNXDDKZSNU-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 122.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.78
LogP ≤ 5	4.98
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 2-[3-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-[6-[4-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide?

The IUPAC name of 2-[3-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-[6-[4-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide (CID 146174609) is 2-[3-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-[6-[4-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide.

What is the SMILES notation for 2-[3-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-[6-[4-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide?

The canonical SMILES for 2-[3-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-[6-[4-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide is CCN(CC)C(=O)COc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NCCc4ccccc4)s3)nn2)c1.

What is the InChIKey of 2-[3-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-[6-[4-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide?

The InChIKey is WZJYQNXDDKZSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O3S/c1-3-39(4-2)31(41)23-42-27-15-10-13-25(21-27)22-29(40)34-28-18-17-26(35-36-28)14-8-9-16-30-37-38-32(43-30)33-20-19-24-11-6-5-7-12-24/h5-7,10-13,15,17-18,21H,3-4,8-9,14,16,19-20,22-23H2,1-2H3,(H,33,38)(H,34,36,40).

What are the key properties of 2-[3-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-[6-[4-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide?

2-[3-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-[6-[4-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide has a molecular weight of 601.78 g/mol, XLogP of 4.98, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-[6-[4-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide is sourced from PubChem (CID 146174609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).