3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide

C30H32N10O2S — CID 155561125

About 3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide

3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide (PubChem CID 155561125) has the molecular formula C30H32N10O2S and a molecular weight of 596.72 g/mol. Its IUPAC name is 3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide
• PubChem CID: 155561125
• Molecular Formula: C30H32N10O2S
• Molecular Weight: 596.72 g/mol
• Exact Mass: 596.24
• IUPAC Name: 3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide
• SMILES: Cc1ccc(Cn2cc(CCC(=O)Nc3ccc(CCCCc4nnc(NC(=O)Cc5ccccn5)s4)nn3)nn2)cc1
• InChI: InChI=1S/C30H32N10O2S/c1-21-9-11-22(12-10-21)19-40-20-25(35-39-40)14-16-27(41)32-26-15-13-23(34-36-26)6-2-3-8-29-37-38-30(43-29)33-28(42)18-24-7-4-5-17-31-24/h4-5,7,9-13,15,17,20H,2-3,6,8,14,16,18-19H2,1H3,(H,32,36,41)(H,33,38,42)
• InChIKey: KDLYXJILURZOHN-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 153.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.72
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide?

The IUPAC name of 3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide (CID 155561125) is 3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide.

What is the SMILES notation for 3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide?

The canonical SMILES for 3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide is Cc1ccc(Cn2cc(CCC(=O)Nc3ccc(CCCCc4nnc(NC(=O)Cc5ccccn5)s4)nn3)nn2)cc1.

What is the InChIKey of 3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide?

The InChIKey is KDLYXJILURZOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N10O2S/c1-21-9-11-22(12-10-21)19-40-20-25(35-39-40)14-16-27(41)32-26-15-13-23(34-36-26)6-2-3-8-29-37-38-30(43-29)33-28(42)18-24-7-4-5-17-31-24/h4-5,7,9-13,15,17,20H,2-3,6,8,14,16,18-19H2,1H3,(H,32,36,41)(H,33,38,42).

What are the key properties of 3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide?

3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide has a molecular weight of 596.72 g/mol, XLogP of 3.99, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide is sourced from PubChem (CID 155561125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).