N-[[3-[2-[[5-[4-(6-acetamidopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-methoxyethyl]phenyl]methyl]-2-phenylacetamide

C30H35N7O3S — CID 144921978

About N-[[3-[2-[[5-[4-(6-acetamidopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-methoxyethyl]phenyl]methyl]-2-phenylacetamide

N-[[3-[2-[[5-[4-(6-acetamidopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-methoxyethyl]phenyl]methyl]-2-phenylacetamide (PubChem CID 144921978) has the molecular formula C30H35N7O3S and a molecular weight of 573.72 g/mol. Its IUPAC name is N-[[3-[2-[[5-[4-(6-acetamidopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-methoxyethyl]phenyl]methyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[3-[2-[[5-[4-(6-acetamidopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-methoxyethyl]phenyl]methyl]-2-phenylacetamide
• PubChem CID: 144921978
• Molecular Formula: C30H35N7O3S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.25
• IUPAC Name: N-[[3-[2-[[5-[4-(6-acetamidopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-methoxyethyl]phenyl]methyl]-2-phenylacetamide
• SMILES: COC(Cc1cccc(CNC(=O)Cc2ccccc2)c1)Nc1nnc(CCCCc2ccc(NC(C)=O)nn2)s1
• InChI: InChI=1S/C30H35N7O3S/c1-21(38)32-26-16-15-25(34-35-26)13-6-7-14-29-36-37-30(41-29)33-28(40-2)19-23-11-8-12-24(17-23)20-31-27(39)18-22-9-4-3-5-10-22/h3-5,8-12,15-17,28H,6-7,13-14,18-20H2,1-2H3,(H,31,39)(H,33,37)(H,32,35,38)
• InChIKey: MXADONAPMROYDH-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 131.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[[5-[4-(6-acetamidopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-methoxyethyl]phenyl]methyl]-2-phenylacetamide?

The IUPAC name of N-[[3-[2-[[5-[4-(6-acetamidopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-methoxyethyl]phenyl]methyl]-2-phenylacetamide (CID 144921978) is N-[[3-[2-[[5-[4-(6-acetamidopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-methoxyethyl]phenyl]methyl]-2-phenylacetamide.

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

The canonical SMILES for N-[[3-[2-[[5-[4-(6-acetamidopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-methoxyethyl]phenyl]methyl]-2-phenylacetamide is COC(Cc1cccc(CNC(=O)Cc2ccccc2)c1)Nc1nnc(CCCCc2ccc(NC(C)=O)nn2)s1.

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

The InChIKey is MXADONAPMROYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3S/c1-21(38)32-26-16-15-25(34-35-26)13-6-7-14-29-36-37-30(41-29)33-28(40-2)19-23-11-8-12-24(17-23)20-31-27(39)18-22-9-4-3-5-10-22/h3-5,8-12,15-17,28H,6-7,13-14,18-20H2,1-2H3,(H,31,39)(H,33,37)(H,32,35,38).

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

N-[[3-[2-[[5-[4-(6-acetamidopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-methoxyethyl]phenyl]methyl]-2-phenylacetamide has a molecular weight of 573.72 g/mol, XLogP of 4.34, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[[5-[4-(6-acetamidopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-methoxyethyl]phenyl]methyl]-2-phenylacetamide is sourced from PubChem (CID 144921978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).