2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide

C28H29N7OS — CID 118620687

About 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 118620687) has the molecular formula C28H29N7OS and a molecular weight of 511.66 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 118620687
• Molecular Formula: C28H29N7OS
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.22
• IUPAC Name: 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: NCc1cccc(CC(=O)Nc2nnc(CCCCc3cc4cc(Cc5ccccc5)[nH]c4nn3)s2)c1
• InChI: InChI=1S/C28H29N7OS/c29-18-21-10-6-9-20(13-21)15-25(36)31-28-35-33-26(37-28)12-5-4-11-23-16-22-17-24(30-27(22)34-32-23)14-19-7-2-1-3-8-19/h1-3,6-10,13,16-17H,4-5,11-12,14-15,18,29H2,(H,30,34)(H,31,35,36)
• InChIKey: AAWBYBAXENPNIZ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 122.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
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 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 118620687) is 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide is NCc1cccc(CC(=O)Nc2nnc(CCCCc3cc4cc(Cc5ccccc5)[nH]c4nn3)s2)c1.

What is the InChIKey of 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is AAWBYBAXENPNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7OS/c29-18-21-10-6-9-20(13-21)15-25(36)31-28-35-33-26(37-28)12-5-4-11-23-16-22-17-24(30-27(22)34-32-23)14-19-7-2-1-3-8-19/h1-3,6-10,13,16-17H,4-5,11-12,14-15,18,29H2,(H,30,34)(H,31,35,36).

What are the key properties of 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 511.66 g/mol, XLogP of 4.61, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 118620687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).