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

C27H29N7O2S — CID 74982600

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

N-[6-[4-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 74982600) has the molecular formula C27H29N7O2S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-[3-(aminomethyl)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-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
• PubChem CID: 74982600
• Molecular Formula: C27H29N7O2S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.21
• IUPAC Name: N-[6-[4-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
• SMILES: NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1
• InChI: InChI=1S/C27H29N7O2S/c28-18-21-10-6-9-20(15-21)17-25(36)30-27-34-33-26(37-27)12-5-4-11-22-13-14-23(32-31-22)29-24(35)16-19-7-2-1-3-8-19/h1-3,6-10,13-15H,4-5,11-12,16-18,28H2,(H,29,32,35)(H,30,34,36)
• InChIKey: XQQDUMPAIYZLDT-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 135.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	3.71
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-(aminomethyl)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-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 74982600) is N-[6-[4-[5-[[2-[3-(aminomethyl)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-(aminomethyl)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-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1.

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

The InChIKey is XQQDUMPAIYZLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2S/c28-18-21-10-6-9-20(15-21)17-25(36)30-27-34-33-26(37-27)12-5-4-11-22-13-14-23(32-31-22)29-24(35)16-19-7-2-1-3-8-19/h1-3,6-10,13-15H,4-5,11-12,16-18,28H2,(H,29,32,35)(H,30,34,36).

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

N-[6-[4-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 515.64 g/mol, XLogP of 3.71, 12 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-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 74982600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).