1-[3-methylidene-4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone

C22H20N4O3S — CID 89011452

IUPAC1-[3-methylidene-4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone
SMILESC=C1CN(C(C)=O)CCN1Cc1cc2ccc(Oc3nc4ncccc4s3)cc2o1
InChIInChI=1S/C22H20N4O3S/c1-14-12-26(15(2)27)9-8-25(14)13-18-10-16-5-6-17(11-19(16)28-18)29-22-24-21-20(30-22)4-3-7-23-21/h3-7,10-11H,1,8-9,12-13H2,2H3
InChIKeyGKKXFMPINJBZEV-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.41
Rot. Bonds4

About 1-[3-methylidene-4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone

1-[3-methylidene-4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 89011452) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[3-methylidene-4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-methylidene-4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone
PubChem CID89011452
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name1-[3-methylidene-4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone
SMILESC=C1CN(C(C)=O)CCN1Cc1cc2ccc(Oc3nc4ncccc4s3)cc2o1
InChIInChI=1S/C22H20N4O3S/c1-14-12-26(15(2)27)9-8-25(14)13-18-10-16-5-6-17(11-19(16)28-18)29-22-24-21-20(30-22)4-3-7-23-21/h3-7,10-11H,1,8-9,12-13H2,2H3
InChIKeyGKKXFMPINJBZEV-UHFFFAOYSA-N
XLogP4.41
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-methylidene-4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[[2-(Piperidin-1-ylmethyl)-1-benzofuran-5-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine
CID 49832992
N-[1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]piperidin-4-yl]acetamide
CID 59577386
N-[(1S,5R)-8-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 59577401
1-[5-[[5-([1,3]Thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 59577413
1-[5-[[6-([1,3]Thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 59577483
2-[[3-(Piperidin-1-ylmethyl)-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine
CID 59577564
4-[[6-([1,3]Thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]morpholine
CID 59577598
2-[[2-(Piperidin-1-ylmethyl)-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine
CID 59577628
1-[5-[[6-([1,3]Thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 59577703
1-[1-[[6-([1,3]Thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]piperidin-4-yl]pyrrolidin-2-one
CID 59577729
1-[6-(Thiazolo[4,5-b]pyridin-2-yloxy)-benzofuran-3-ylmethyl]-piperidine-4-carboxylic acid
CID 59577737
1-[(1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 66787512

Frequently Asked Questions

What is the IUPAC name of 1-[3-methylidene-4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[3-methylidene-4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone (CID 89011452) is 1-[3-methylidene-4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[3-methylidene-4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[3-methylidene-4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone is C=C1CN(C(C)=O)CCN1Cc1cc2ccc(Oc3nc4ncccc4s3)cc2o1.
What is the InChIKey of 1-[3-methylidene-4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is GKKXFMPINJBZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-14-12-26(15(2)27)9-8-25(14)13-18-10-16-5-6-17(11-19(16)28-18)29-22-24-21-20(30-22)4-3-7-23-21/h3-7,10-11H,1,8-9,12-13H2,2H3.
What are the key properties of 1-[3-methylidene-4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone?
1-[3-methylidene-4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 420.49 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methylidene-4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 89011452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).