CID 123450528

C26H36N5O5SSi — CID 123450528

IUPAC—
SMILESCN(CCCO[Si](C)C(C)(C)C)c1nccc2oc(-c3cnc4ccc(OCCCS(C)(=O)=O)nn34)cc12
InChIInChI=1S/C26H36N5O5SSi/c1-26(2,3)38(6)35-15-7-13-30(4)25-19-17-22(36-21(19)11-12-27-25)20-18-28-23-9-10-24(29-31(20)23)34-14-8-16-37(5,32)33/h9-12,17-18H,7-8,13-16H2,1-6H3
InChIKeyDKYZNGFTHAJNGB-UHFFFAOYSA-N
MW558.76 g/mol
LogP4.62
Rot. Bonds12

About CID 123450528

CID 123450528 (PubChem CID 123450528) has the molecular formula C26H36N5O5SSi and a molecular weight of 558.76 g/mol.

Molecular Properties

Compound NameCID 123450528
PubChem CID123450528
Molecular FormulaC26H36N5O5SSi
Molecular Weight558.76 g/mol
Exact Mass558.22
IUPAC Name—
SMILESCN(CCCO[Si](C)C(C)(C)C)c1nccc2oc(-c3cnc4ccc(OCCCS(C)(=O)=O)nn34)cc12
InChIInChI=1S/C26H36N5O5SSi/c1-26(2,3)38(6)35-15-7-13-30(4)25-19-17-22(36-21(19)11-12-27-25)20-18-28-23-9-10-24(29-31(20)23)34-14-8-16-37(5,32)33/h9-12,17-18H,7-8,13-16H2,1-6H3
InChIKeyDKYZNGFTHAJNGB-UHFFFAOYSA-N
XLogP4.62
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.76
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Mnk1/2-IN-5
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[1-[3-(1-Benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]methanol
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3-(4-Methoxy-1-benzofuran-2-yl)-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine
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US9320737, III.12
CID 71534710
N-[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-lambda6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 71534711
N-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxybutyl-methyl-oxo-lambda6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 71534713
N-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl-methyl-oxo-lambda6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 71534714
[(3-{[3-(1-Benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy}propyl)(methyl)oxido-lambda6-sulfanylidene]cyanamide
CID 71535015
3-(1-Benzofuran-2-yl)-6-[3-(methylsulfanyl)propoxy]imidazo-[1,2-b]pyridazine
CID 71538106
3-(1-Benzofuran-2-yl)-6-(2-methylsulfanylethoxy)imidazo[1,2-b]pyridazine
CID 71538108
3-(1-Benzofuran-2-yl)-6-(4-methylsulfanylbutoxy)imidazo[1,2-b]pyridazine
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Frequently Asked Questions

What is the IUPAC name of CID 123450528?
The IUPAC name of CID 123450528 (CID 123450528) is not available.
What is the SMILES notation for CID 123450528?
The canonical SMILES for CID 123450528 is CN(CCCO[Si](C)C(C)(C)C)c1nccc2oc(-c3cnc4ccc(OCCCS(C)(=O)=O)nn34)cc12.
What is the InChIKey of CID 123450528?
The InChIKey is DKYZNGFTHAJNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N5O5SSi/c1-26(2,3)38(6)35-15-7-13-30(4)25-19-17-22(36-21(19)11-12-27-25)20-18-28-23-9-10-24(29-31(20)23)34-14-8-16-37(5,32)33/h9-12,17-18H,7-8,13-16H2,1-6H3.
What are the key properties of CID 123450528?
CID 123450528 has a molecular weight of 558.76 g/mol, XLogP of 4.62, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123450528 is sourced from PubChem (CID 123450528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).