1-[3-[[4-[[(E)-1-[2-ethenyl-5-(6-methylimidazo[1,2-b]pyridazin-2-yl)furan-3-yl]-3-methoxyprop-1-enoxy]methyl]-1,3-thiazol-2-yl]amino]propyl]pyrrolidin-2-one

C28H32N6O4S — CID 130179546

IUPAC1-[3-[[4-[[(E)-1-[2-ethenyl-5-(6-methylimidazo[1,2-b]pyridazin-2-yl)furan-3-yl]-3-methoxyprop-1-enoxy]methyl]-1,3-thiazol-2-yl]amino]propyl]pyrrolidin-2-one
SMILESC=Cc1oc(-c2cn3nc(C)ccc3n2)cc1/C(=C\COC)OCc1csc(NCCCN2CCCC2=O)n1
InChIInChI=1S/C28H32N6O4S/c1-4-23-21(15-25(38-23)22-16-34-26(31-22)9-8-19(2)32-34)24(10-14-36-3)37-17-20-18-39-28(30-20)29-11-6-13-33-12-5-7-27(33)35/h4,8-10,15-16,18H,1,5-7,11-14,17H2,2-3H3,(H,29,30)/b24-10+
InChIKeyPMNPFNSPEVYMNU-YSURURNPSA-N
MW548.67 g/mol
LogP5.03
Rot. Bonds13

About 1-[3-[[4-[[(E)-1-[2-ethenyl-5-(6-methylimidazo[1,2-b]pyridazin-2-yl)furan-3-yl]-3-methoxyprop-1-enoxy]methyl]-1,3-thiazol-2-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[4-[[(E)-1-[2-ethenyl-5-(6-methylimidazo[1,2-b]pyridazin-2-yl)furan-3-yl]-3-methoxyprop-1-enoxy]methyl]-1,3-thiazol-2-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 130179546) has the molecular formula C28H32N6O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is 1-[3-[[4-[[(E)-1-[2-ethenyl-5-(6-methylimidazo[1,2-b]pyridazin-2-yl)furan-3-yl]-3-methoxyprop-1-enoxy]methyl]-1,3-thiazol-2-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[4-[[(E)-1-[2-ethenyl-5-(6-methylimidazo[1,2-b]pyridazin-2-yl)furan-3-yl]-3-methoxyprop-1-enoxy]methyl]-1,3-thiazol-2-yl]amino]propyl]pyrrolidin-2-one
PubChem CID130179546
Molecular FormulaC28H32N6O4S
Molecular Weight548.67 g/mol
Exact Mass548.22
IUPAC Name1-[3-[[4-[[(E)-1-[2-ethenyl-5-(6-methylimidazo[1,2-b]pyridazin-2-yl)furan-3-yl]-3-methoxyprop-1-enoxy]methyl]-1,3-thiazol-2-yl]amino]propyl]pyrrolidin-2-one
SMILESC=Cc1oc(-c2cn3nc(C)ccc3n2)cc1/C(=C\COC)OCc1csc(NCCCN2CCCC2=O)n1
InChIInChI=1S/C28H32N6O4S/c1-4-23-21(15-25(38-23)22-16-34-26(31-22)9-8-19(2)32-34)24(10-14-36-3)37-17-20-18-39-28(30-20)29-11-6-13-33-12-5-7-27(33)35/h4,8-10,15-16,18H,1,5-7,11-14,17H2,2-3H3,(H,29,30)/b24-10+
InChIKeyPMNPFNSPEVYMNU-YSURURNPSA-N
XLogP5.03
TPSA107.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[[4-[[(E)-1-[2-ethenyl-5-(6-methylimidazo[1,2-b]pyridazin-2-yl)furan-3-yl]-3-methoxyprop-1-enoxy]methyl]-1,3-thiazol-2-yl]amino]propyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[[(E)-1-[2-ethenyl-5-(6-methylimidazo[1,2-b]pyridazin-2-yl)furan-3-yl]-3-methoxyprop-1-enoxy]methyl]-1,3-thiazol-2-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[4-[[(E)-1-[2-ethenyl-5-(6-methylimidazo[1,2-b]pyridazin-2-yl)furan-3-yl]-3-methoxyprop-1-enoxy]methyl]-1,3-thiazol-2-yl]amino]propyl]pyrrolidin-2-one (CID 130179546) is 1-[3-[[4-[[(E)-1-[2-ethenyl-5-(6-methylimidazo[1,2-b]pyridazin-2-yl)furan-3-yl]-3-methoxyprop-1-enoxy]methyl]-1,3-thiazol-2-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[4-[[(E)-1-[2-ethenyl-5-(6-methylimidazo[1,2-b]pyridazin-2-yl)furan-3-yl]-3-methoxyprop-1-enoxy]methyl]-1,3-thiazol-2-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[4-[[(E)-1-[2-ethenyl-5-(6-methylimidazo[1,2-b]pyridazin-2-yl)furan-3-yl]-3-methoxyprop-1-enoxy]methyl]-1,3-thiazol-2-yl]amino]propyl]pyrrolidin-2-one is C=Cc1oc(-c2cn3nc(C)ccc3n2)cc1/C(=C\COC)OCc1csc(NCCCN2CCCC2=O)n1.
What is the InChIKey of 1-[3-[[4-[[(E)-1-[2-ethenyl-5-(6-methylimidazo[1,2-b]pyridazin-2-yl)furan-3-yl]-3-methoxyprop-1-enoxy]methyl]-1,3-thiazol-2-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is PMNPFNSPEVYMNU-YSURURNPSA-N. The full InChI is InChI=1S/C28H32N6O4S/c1-4-23-21(15-25(38-23)22-16-34-26(31-22)9-8-19(2)32-34)24(10-14-36-3)37-17-20-18-39-28(30-20)29-11-6-13-33-12-5-7-27(33)35/h4,8-10,15-16,18H,1,5-7,11-14,17H2,2-3H3,(H,29,30)/b24-10+.
What are the key properties of 1-[3-[[4-[[(E)-1-[2-ethenyl-5-(6-methylimidazo[1,2-b]pyridazin-2-yl)furan-3-yl]-3-methoxyprop-1-enoxy]methyl]-1,3-thiazol-2-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[4-[[(E)-1-[2-ethenyl-5-(6-methylimidazo[1,2-b]pyridazin-2-yl)furan-3-yl]-3-methoxyprop-1-enoxy]methyl]-1,3-thiazol-2-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 548.67 g/mol, XLogP of 5.03, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[[(E)-1-[2-ethenyl-5-(6-methylimidazo[1,2-b]pyridazin-2-yl)furan-3-yl]-3-methoxyprop-1-enoxy]methyl]-1,3-thiazol-2-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 130179546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).