butyl N-[imidazo[1,2-b]pyridazin-3-yl-(2-methyl-6-phenylsulfanylphenyl)methyl]carbamate

C25H26N4O2S — CID 90763413

IUPACbutyl N-[imidazo[1,2-b]pyridazin-3-yl-(2-methyl-6-phenylsulfanylphenyl)methyl]carbamate
SMILESCCCCOC(=O)NC(c1c(C)cccc1Sc1ccccc1)c1cnc2cccnn12
InChIInChI=1S/C25H26N4O2S/c1-3-4-16-31-25(30)28-24(20-17-26-22-14-9-15-27-29(20)22)23-18(2)10-8-13-21(23)32-19-11-6-5-7-12-19/h5-15,17,24H,3-4,16H2,1-2H3,(H,28,30)
InChIKeyHZOQOYPEFGSJOO-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.80
Rot. Bonds8

About butyl N-[imidazo[1,2-b]pyridazin-3-yl-(2-methyl-6-phenylsulfanylphenyl)methyl]carbamate

butyl N-[imidazo[1,2-b]pyridazin-3-yl-(2-methyl-6-phenylsulfanylphenyl)methyl]carbamate (PubChem CID 90763413) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is butyl N-[imidazo[1,2-b]pyridazin-3-yl-(2-methyl-6-phenylsulfanylphenyl)methyl]carbamate.

Molecular Properties

Compound Namebutyl N-[imidazo[1,2-b]pyridazin-3-yl-(2-methyl-6-phenylsulfanylphenyl)methyl]carbamate
PubChem CID90763413
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Namebutyl N-[imidazo[1,2-b]pyridazin-3-yl-(2-methyl-6-phenylsulfanylphenyl)methyl]carbamate
SMILESCCCCOC(=O)NC(c1c(C)cccc1Sc1ccccc1)c1cnc2cccnn12
InChIInChI=1S/C25H26N4O2S/c1-3-4-16-31-25(30)28-24(20-17-26-22-14-9-15-27-29(20)22)23-18(2)10-8-13-21(23)32-19-11-6-5-7-12-19/h5-15,17,24H,3-4,16H2,1-2H3,(H,28,30)
InChIKeyHZOQOYPEFGSJOO-UHFFFAOYSA-N
XLogP5.80
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[imidazo[1,2-b]pyridazin-3-yl-(2-methyl-6-phenylsulfanylphenyl)methyl]carbamate?
The IUPAC name of butyl N-[imidazo[1,2-b]pyridazin-3-yl-(2-methyl-6-phenylsulfanylphenyl)methyl]carbamate (CID 90763413) is butyl N-[imidazo[1,2-b]pyridazin-3-yl-(2-methyl-6-phenylsulfanylphenyl)methyl]carbamate.
What is the SMILES notation for butyl N-[imidazo[1,2-b]pyridazin-3-yl-(2-methyl-6-phenylsulfanylphenyl)methyl]carbamate?
The canonical SMILES for butyl N-[imidazo[1,2-b]pyridazin-3-yl-(2-methyl-6-phenylsulfanylphenyl)methyl]carbamate is CCCCOC(=O)NC(c1c(C)cccc1Sc1ccccc1)c1cnc2cccnn12.
What is the InChIKey of butyl N-[imidazo[1,2-b]pyridazin-3-yl-(2-methyl-6-phenylsulfanylphenyl)methyl]carbamate?
The InChIKey is HZOQOYPEFGSJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-3-4-16-31-25(30)28-24(20-17-26-22-14-9-15-27-29(20)22)23-18(2)10-8-13-21(23)32-19-11-6-5-7-12-19/h5-15,17,24H,3-4,16H2,1-2H3,(H,28,30).
What are the key properties of butyl N-[imidazo[1,2-b]pyridazin-3-yl-(2-methyl-6-phenylsulfanylphenyl)methyl]carbamate?
butyl N-[imidazo[1,2-b]pyridazin-3-yl-(2-methyl-6-phenylsulfanylphenyl)methyl]carbamate has a molecular weight of 446.58 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[imidazo[1,2-b]pyridazin-3-yl-(2-methyl-6-phenylsulfanylphenyl)methyl]carbamate is sourced from PubChem (CID 90763413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).