1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine

C36H26FN9O5S2 — CID 89419122

About 1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine

1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine (PubChem CID 89419122) has the molecular formula C36H26FN9O5S2 and a molecular weight of 747.79 g/mol. Its IUPAC name is 1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine.

Molecular Properties

• Compound Name: 1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine
• PubChem CID: 89419122
• Molecular Formula: C36H26FN9O5S2
• Molecular Weight: 747.79 g/mol
• Exact Mass: 747.15
• IUPAC Name: 1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine
• SMILES: COc1ccc(-c2cnc3sc(C(Cc4ccc5c(c4)OCO5)(c4ccc5c(c4)OCO5)N(N)c4nn5c(-c6cccc(F)c6)cnc5s4)nn23)cn1
• InChI: InChI=1S/C36H26FN9O5S2/c1-47-31-10-6-22(15-39-31)26-17-40-33-44(26)42-32(52-33)36(23-7-9-28-30(13-23)51-19-49-28,14-20-5-8-27-29(11-20)50-18-48-27)46(38)35-43-45-25(16-41-34(45)53-35)21-3-2-4-24(37)12-21/h2-13,15-17H,14,18-19,38H2,1H3
• InChIKey: NRPIRZFBQASERL-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 148.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.79
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine?

The IUPAC name of 1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine (CID 89419122) is 1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine.

What is the SMILES notation for 1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine?

The canonical SMILES for 1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine is COc1ccc(-c2cnc3sc(C(Cc4ccc5c(c4)OCO5)(c4ccc5c(c4)OCO5)N(N)c4nn5c(-c6cccc(F)c6)cnc5s4)nn23)cn1.

What is the InChIKey of 1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine?

The InChIKey is NRPIRZFBQASERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26FN9O5S2/c1-47-31-10-6-22(15-39-31)26-17-40-33-44(26)42-32(52-33)36(23-7-9-28-30(13-23)51-19-49-28,14-20-5-8-27-29(11-20)50-18-48-27)46(38)35-43-45-25(16-41-34(45)53-35)21-3-2-4-24(37)12-21/h2-13,15-17H,14,18-19,38H2,1H3.

What are the key properties of 1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine?

1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine has a molecular weight of 747.79 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine is sourced from PubChem (CID 89419122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).