2-(6-methylcyclohexa-2,4-dien-1-yl)-N-[[6-methyl-5-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-yl]methyl]acetamide

C37H43N7O3S — CID 139499481

About 2-(6-methylcyclohexa-2,4-dien-1-yl)-N-[[6-methyl-5-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-yl]methyl]acetamide

2-(6-methylcyclohexa-2,4-dien-1-yl)-N-[[6-methyl-5-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-yl]methyl]acetamide (PubChem CID 139499481) has the molecular formula C37H43N7O3S and a molecular weight of 665.86 g/mol. Its IUPAC name is 2-(6-methylcyclohexa-2,4-dien-1-yl)-N-[[6-methyl-5-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(6-methylcyclohexa-2,4-dien-1-yl)-N-[[6-methyl-5-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-yl]methyl]acetamide
• PubChem CID: 139499481
• Molecular Formula: C37H43N7O3S
• Molecular Weight: 665.86 g/mol
• Exact Mass: 665.31
• IUPAC Name: 2-(6-methylcyclohexa-2,4-dien-1-yl)-N-[[6-methyl-5-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-yl]methyl]acetamide
• SMILES: CC1C=CC=CC1CC(=O)NCC1C=CC=C(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)C1C
• InChI: InChI=1S/C37H43N7O3S/c1-25-11-6-7-14-28(25)22-33(45)38-24-30-16-10-15-29(26(30)2)23-35(47)40-37-44-43-36(48-37)18-9-8-17-31-19-20-32(42-41-31)39-34(46)21-27-12-4-3-5-13-27/h3-7,10-16,19-20,25-26,28,30H,8-9,17-18,21-24H2,1-2H3,(H,38,45)(H,39,42,46)(H,40,44,47)
• InChIKey: JEHOYJKIFVVUFO-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 138.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.86
LogP ≤ 5	6.04
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 2-(6-methylcyclohexa-2,4-dien-1-yl)-N-[[6-methyl-5-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-yl]methyl]acetamide?

The IUPAC name of 2-(6-methylcyclohexa-2,4-dien-1-yl)-N-[[6-methyl-5-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-yl]methyl]acetamide (CID 139499481) is 2-(6-methylcyclohexa-2,4-dien-1-yl)-N-[[6-methyl-5-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-yl]methyl]acetamide.

What is the SMILES notation for 2-(6-methylcyclohexa-2,4-dien-1-yl)-N-[[6-methyl-5-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-yl]methyl]acetamide?

The canonical SMILES for 2-(6-methylcyclohexa-2,4-dien-1-yl)-N-[[6-methyl-5-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-yl]methyl]acetamide is CC1C=CC=CC1CC(=O)NCC1C=CC=C(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)C1C.

What is the InChIKey of 2-(6-methylcyclohexa-2,4-dien-1-yl)-N-[[6-methyl-5-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-yl]methyl]acetamide?

The InChIKey is JEHOYJKIFVVUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O3S/c1-25-11-6-7-14-28(25)22-33(45)38-24-30-16-10-15-29(26(30)2)23-35(47)40-37-44-43-36(48-37)18-9-8-17-31-19-20-32(42-41-31)39-34(46)21-27-12-4-3-5-13-27/h3-7,10-16,19-20,25-26,28,30H,8-9,17-18,21-24H2,1-2H3,(H,38,45)(H,39,42,46)(H,40,44,47).

What are the key properties of 2-(6-methylcyclohexa-2,4-dien-1-yl)-N-[[6-methyl-5-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-yl]methyl]acetamide?

2-(6-methylcyclohexa-2,4-dien-1-yl)-N-[[6-methyl-5-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-yl]methyl]acetamide has a molecular weight of 665.86 g/mol, XLogP of 6.04, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methylcyclohexa-2,4-dien-1-yl)-N-[[6-methyl-5-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-yl]methyl]acetamide is sourced from PubChem (CID 139499481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).