5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(E)-cyclobutyl(ethylidene)-λ4-sulfanyl]-3-fluoro-2-methoxyaniline

C25H32FN3O2S2 — CID 178093965

About 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(E)-cyclobutyl(ethylidene)-λ4-sulfanyl]-3-fluoro-2-methoxyaniline

5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(E)-cyclobutyl(ethylidene)-λ4-sulfanyl]-3-fluoro-2-methoxyaniline (PubChem CID 178093965) has the molecular formula C25H32FN3O2S2 and a molecular weight of 489.68 g/mol. Its IUPAC name is 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(E)-cyclobutyl(ethylidene)-λ4-sulfanyl]-3-fluoro-2-methoxyaniline.

Molecular Properties

• Compound Name: 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(E)-cyclobutyl(ethylidene)-λ4-sulfanyl]-3-fluoro-2-methoxyaniline
• PubChem CID: 178093965
• Molecular Formula: C25H32FN3O2S2
• Molecular Weight: 489.68 g/mol
• Exact Mass: 489.19
• IUPAC Name: 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(E)-cyclobutyl(ethylidene)-λ4-sulfanyl]-3-fluoro-2-methoxyaniline
• SMILES: C/C=S(/Nc1cc(-c2cnc3cc(OC)c(SC(C)(C)C)cn23)cc(F)c1OC)C1CCC1
• InChI: InChI=1S/C25H32FN3O2S2/c1-7-33(17-9-8-10-17)28-19-12-16(11-18(26)24(19)31-6)20-14-27-23-13-21(30-5)22(15-29(20)23)32-25(2,3)4/h7,11-15,17,28H,8-10H2,1-6H3
• InChIKey: GDZGZLUEHJPCLF-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 47.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.68
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(E)-cyclobutyl(ethylidene)-λ4-sulfanyl]-3-fluoro-2-methoxyaniline?

The IUPAC name of 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(E)-cyclobutyl(ethylidene)-λ4-sulfanyl]-3-fluoro-2-methoxyaniline (CID 178093965) is 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(E)-cyclobutyl(ethylidene)-λ4-sulfanyl]-3-fluoro-2-methoxyaniline.

What is the SMILES notation for 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(E)-cyclobutyl(ethylidene)-λ4-sulfanyl]-3-fluoro-2-methoxyaniline?

The canonical SMILES for 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(E)-cyclobutyl(ethylidene)-λ4-sulfanyl]-3-fluoro-2-methoxyaniline is C/C=S(/Nc1cc(-c2cnc3cc(OC)c(SC(C)(C)C)cn23)cc(F)c1OC)C1CCC1.

What is the InChIKey of 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(E)-cyclobutyl(ethylidene)-λ4-sulfanyl]-3-fluoro-2-methoxyaniline?

The InChIKey is GDZGZLUEHJPCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2S2/c1-7-33(17-9-8-10-17)28-19-12-16(11-18(26)24(19)31-6)20-14-27-23-13-21(30-5)22(15-29(20)23)32-25(2,3)4/h7,11-15,17,28H,8-10H2,1-6H3.

What are the key properties of 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(E)-cyclobutyl(ethylidene)-λ4-sulfanyl]-3-fluoro-2-methoxyaniline?

5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(E)-cyclobutyl(ethylidene)-λ4-sulfanyl]-3-fluoro-2-methoxyaniline has a molecular weight of 489.68 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(E)-cyclobutyl(ethylidene)-λ4-sulfanyl]-3-fluoro-2-methoxyaniline is sourced from PubChem (CID 178093965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).