2-(4,5-dichlorocyclohexa-1,3-dien-1-yl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

C26H26Cl2N6O2S — CID 144921975

About 2-(4,5-dichlorocyclohexa-1,3-dien-1-yl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(4,5-dichlorocyclohexa-1,3-dien-1-yl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 144921975) has the molecular formula C26H26Cl2N6O2S and a molecular weight of 557.51 g/mol. Its IUPAC name is 2-(4,5-dichlorocyclohexa-1,3-dien-1-yl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4,5-dichlorocyclohexa-1,3-dien-1-yl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 144921975
• Molecular Formula: C26H26Cl2N6O2S
• Molecular Weight: 557.51 g/mol
• Exact Mass: 556.12
• IUPAC Name: 2-(4,5-dichlorocyclohexa-1,3-dien-1-yl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)CC3=CC=C(Cl)C(Cl)C3)s2)nn1
• InChI: InChI=1S/C26H26Cl2N6O2S/c27-20-12-10-18(14-21(20)28)16-24(36)30-26-34-33-25(37-26)9-5-4-8-19-11-13-22(32-31-19)29-23(35)15-17-6-2-1-3-7-17/h1-3,6-7,10-13,21H,4-5,8-9,14-16H2,(H,29,32,35)(H,30,34,36)
• InChIKey: XOUZXXYRENICIP-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.51
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichlorocyclohexa-1,3-dien-1-yl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(4,5-dichlorocyclohexa-1,3-dien-1-yl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 144921975) is 2-(4,5-dichlorocyclohexa-1,3-dien-1-yl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-(4,5-dichlorocyclohexa-1,3-dien-1-yl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)CC3=CC=C(Cl)C(Cl)C3)s2)nn1.

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

The InChIKey is XOUZXXYRENICIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O2S/c27-20-12-10-18(14-21(20)28)16-24(36)30-26-34-33-25(37-26)9-5-4-8-19-11-13-22(32-31-19)29-23(35)15-17-6-2-1-3-7-17/h1-3,6-7,10-13,21H,4-5,8-9,14-16H2,(H,29,32,35)(H,30,34,36).

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

2-(4,5-dichlorocyclohexa-1,3-dien-1-yl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 557.51 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,5-dichlorocyclohexa-1,3-dien-1-yl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 144921975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).