4-[2-[4-(6-methoxyhexoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carbaldehyde

C24H31N3O3S — CID 90702154

About 4-[2-[4-(6-methoxyhexoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carbaldehyde

4-[2-[4-(6-methoxyhexoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carbaldehyde (PubChem CID 90702154) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 4-[2-[4-(6-methoxyhexoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[2-[4-(6-methoxyhexoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carbaldehyde
• PubChem CID: 90702154
• Molecular Formula: C24H31N3O3S
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.21
• IUPAC Name: 4-[2-[4-(6-methoxyhexoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carbaldehyde
• SMILES: COCCCCCCOc1ccc(-c2nn3cc(C4CCC(C=O)CC4)nc3s2)cc1
• InChI: InChI=1S/C24H31N3O3S/c1-29-14-4-2-3-5-15-30-21-12-10-20(11-13-21)23-26-27-16-22(25-24(27)31-23)19-8-6-18(17-28)7-9-19/h10-13,16-19H,2-9,14-15H2,1H3
• InChIKey: VQSXGLDJAJAMNM-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 65.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.60
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(6-methoxyhexoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carbaldehyde?

The IUPAC name of 4-[2-[4-(6-methoxyhexoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carbaldehyde (CID 90702154) is 4-[2-[4-(6-methoxyhexoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carbaldehyde.

What is the SMILES notation for 4-[2-[4-(6-methoxyhexoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carbaldehyde?

The canonical SMILES for 4-[2-[4-(6-methoxyhexoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carbaldehyde is COCCCCCCOc1ccc(-c2nn3cc(C4CCC(C=O)CC4)nc3s2)cc1.

What is the InChIKey of 4-[2-[4-(6-methoxyhexoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carbaldehyde?

The InChIKey is VQSXGLDJAJAMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-29-14-4-2-3-5-15-30-21-12-10-20(11-13-21)23-26-27-16-22(25-24(27)31-23)19-8-6-18(17-28)7-9-19/h10-13,16-19H,2-9,14-15H2,1H3.

What are the key properties of 4-[2-[4-(6-methoxyhexoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carbaldehyde?

4-[2-[4-(6-methoxyhexoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carbaldehyde has a molecular weight of 441.60 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(6-methoxyhexoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 90702154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).