N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide

C21H22N4O5S — CID 90336352

IUPACN-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide
SMILESCOc1cccc2oc(-c3cnc4ccc(OCCCS(C)(=O)=NC(C)=O)nn34)cc12
InChIInChI=1S/C21H22N4O5S/c1-14(26)24-31(3,27)11-5-10-29-21-9-8-20-22-13-16(25(20)23-21)19-12-15-17(28-2)6-4-7-18(15)30-19/h4,6-9,12-13H,5,10-11H2,1-3H3
InChIKeyNQZOFAMEVKLFMH-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.56
Rot. Bonds7

About N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide

N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide (PubChem CID 90336352) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide.

Molecular Properties

Compound NameN-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide
PubChem CID90336352
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC NameN-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide
SMILESCOc1cccc2oc(-c3cnc4ccc(OCCCS(C)(=O)=NC(C)=O)nn34)cc12
InChIInChI=1S/C21H22N4O5S/c1-14(26)24-31(3,27)11-5-10-29-21-9-8-20-22-13-16(25(20)23-21)19-12-15-17(28-2)6-4-7-18(15)30-19/h4,6-9,12-13H,5,10-11H2,1-3H3
InChIKeyNQZOFAMEVKLFMH-UHFFFAOYSA-N
XLogP3.56
TPSA108.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Bms-986120
CID 72190270
2-Methoxy-6-(6-methoxy-4-((2-phenylthiazol-4-yl)methoxy)benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole
CID 71769562
US9518064, Example 40
CID 72189034
2-Methoxy-6-(6-methoxy-4-((2-phenylpyrimidin-4-yl)methoxy)benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole
CID 72192130
4-(4-(((6-Methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzofuran-4-yl)oxy)methyl)thiazol-2-yl)morpholine
CID 86700890
2-Methoxy-6-[6-methoxy-4-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 89878648
2-Methoxy-6-[6-methoxy-4-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 89878693
US9518064, Example 34
CID 89884103
US9518064, Example 43
CID 89884107
2-Methoxy-6-[6-methoxy-4-[[2-(thian-4-yl)-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 117981404
US9518064, Example 35
CID 118042463
2-Methoxy-6-[6-methoxy-4-(2-phenoxyethoxy)-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 155555810

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide?
The IUPAC name of N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide (CID 90336352) is N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide.
What is the SMILES notation for N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide?
The canonical SMILES for N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide is COc1cccc2oc(-c3cnc4ccc(OCCCS(C)(=O)=NC(C)=O)nn34)cc12.
What is the InChIKey of N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide?
The InChIKey is NQZOFAMEVKLFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-14(26)24-31(3,27)11-5-10-29-21-9-8-20-22-13-16(25(20)23-21)19-12-15-17(28-2)6-4-7-18(15)30-19/h4,6-9,12-13H,5,10-11H2,1-3H3.
What are the key properties of N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide?
N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide has a molecular weight of 442.50 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide is sourced from PubChem (CID 90336352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).