N-[6-[4-[5-[[2-[3-methyl-2-(morpholin-4-ylmethyl)-2H-benzimidazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C34H38F3N9O4S — CID 144641029

About N-[6-[4-[5-[[2-[3-methyl-2-(morpholin-4-ylmethyl)-2H-benzimidazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[6-[4-[5-[[2-[3-methyl-2-(morpholin-4-ylmethyl)-2H-benzimidazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 144641029) has the molecular formula C34H38F3N9O4S and a molecular weight of 725.80 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-[3-methyl-2-(morpholin-4-ylmethyl)-2H-benzimidazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[6-[4-[5-[[2-[3-methyl-2-(morpholin-4-ylmethyl)-2H-benzimidazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 144641029
• Molecular Formula: C34H38F3N9O4S
• Molecular Weight: 725.80 g/mol
• Exact Mass: 725.27
• IUPAC Name: N-[6-[4-[5-[[2-[3-methyl-2-(morpholin-4-ylmethyl)-2H-benzimidazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• SMILES: CN1c2ccccc2N(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)s2)C1CN1CCOCC1
• InChI: InChI=1S/C34H38F3N9O4S/c1-44-26-10-3-4-11-27(26)46(32(44)22-45-15-17-49-18-16-45)21-30(48)39-33-43-42-31(51-33)12-5-2-8-24-13-14-28(41-40-24)38-29(47)20-23-7-6-9-25(19-23)50-34(35,36)37/h3-4,6-7,9-11,13-14,19,32H,2,5,8,12,15-18,20-22H2,1H3,(H,38,41,47)(H,39,43,48)
• InChIKey: LUFXGSNZYMKSPL-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 137.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.80
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-methyl-2-(morpholin-4-ylmethyl)-2H-benzimidazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of N-[6-[4-[5-[[2-[3-methyl-2-(morpholin-4-ylmethyl)-2H-benzimidazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 144641029) is N-[6-[4-[5-[[2-[3-methyl-2-(morpholin-4-ylmethyl)-2H-benzimidazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for N-[6-[4-[5-[[2-[3-methyl-2-(morpholin-4-ylmethyl)-2H-benzimidazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for N-[6-[4-[5-[[2-[3-methyl-2-(morpholin-4-ylmethyl)-2H-benzimidazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is CN1c2ccccc2N(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)s2)C1CN1CCOCC1.

What is the InChIKey of N-[6-[4-[5-[[2-[3-methyl-2-(morpholin-4-ylmethyl)-2H-benzimidazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is LUFXGSNZYMKSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N9O4S/c1-44-26-10-3-4-11-27(26)46(32(44)22-45-15-17-49-18-16-45)21-30(48)39-33-43-42-31(51-33)12-5-2-8-24-13-14-28(41-40-24)38-29(47)20-23-7-6-9-25(19-23)50-34(35,36)37/h3-4,6-7,9-11,13-14,19,32H,2,5,8,12,15-18,20-22H2,1H3,(H,38,41,47)(H,39,43,48).

What are the key properties of N-[6-[4-[5-[[2-[3-methyl-2-(morpholin-4-ylmethyl)-2H-benzimidazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

N-[6-[4-[5-[[2-[3-methyl-2-(morpholin-4-ylmethyl)-2H-benzimidazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 725.80 g/mol, XLogP of 4.53, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[5-[[2-[3-methyl-2-(morpholin-4-ylmethyl)-2H-benzimidazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 144641029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).