(4-cyclohexylpiperazin-1-yl)-[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methanone

C25H26N4O3S — CID 59577677

IUPAC(4-cyclohexylpiperazin-1-yl)-[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methanone
SMILESO=C(c1coc2cc(Oc3nc4ncccc4s3)ccc12)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C25H26N4O3S/c30-24(29-13-11-28(12-14-29)17-5-2-1-3-6-17)20-16-31-21-15-18(8-9-19(20)21)32-25-27-23-22(33-25)7-4-10-26-23/h4,7-10,15-17H,1-3,5-6,11-14H2
InChIKeyIMQQZBSJWZHKQK-UHFFFAOYSA-N
MW462.58 g/mol
LogP5.32
Rot. Bonds4

About (4-cyclohexylpiperazin-1-yl)-[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methanone

(4-cyclohexylpiperazin-1-yl)-[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methanone (PubChem CID 59577677) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is (4-cyclohexylpiperazin-1-yl)-[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name(4-cyclohexylpiperazin-1-yl)-[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methanone
PubChem CID59577677
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name(4-cyclohexylpiperazin-1-yl)-[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methanone
SMILESO=C(c1coc2cc(Oc3nc4ncccc4s3)ccc12)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C25H26N4O3S/c30-24(29-13-11-28(12-14-29)17-5-2-1-3-6-17)20-16-31-21-15-18(8-9-19(20)21)32-25-27-23-22(33-25)7-4-10-26-23/h4,7-10,15-17H,1-3,5-6,11-14H2
InChIKeyIMQQZBSJWZHKQK-UHFFFAOYSA-N
XLogP5.32
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-carboxylic acid
CID 59577623
4-[1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]piperidin-4-yl]morpholine
CID 59577527
1-[4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 59577548
2-[[3-(piperidin-1-ylmethyl)-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine
CID 59577564
formic acid;2-[[3-[(4-methoxypiperidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine
CID 66787476
cyclobutyl-[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]methanone
CID 59577753
[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methanamine
CID 59577515
formic acid;2-[[3-[(4-phenylpiperidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine
CID 66787554
(1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 66787648
2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine
CID 59577573
N-[(5S)-2-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-5-yl]acetamide
CID 59577678
ethyl 3-[methyl-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]amino]propanoate
CID 59577636

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylpiperazin-1-yl)-[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methanone?
The IUPAC name of (4-cyclohexylpiperazin-1-yl)-[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methanone (CID 59577677) is (4-cyclohexylpiperazin-1-yl)-[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methanone.
What is the SMILES notation for (4-cyclohexylpiperazin-1-yl)-[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methanone?
The canonical SMILES for (4-cyclohexylpiperazin-1-yl)-[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methanone is O=C(c1coc2cc(Oc3nc4ncccc4s3)ccc12)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of (4-cyclohexylpiperazin-1-yl)-[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methanone?
The InChIKey is IMQQZBSJWZHKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c30-24(29-13-11-28(12-14-29)17-5-2-1-3-6-17)20-16-31-21-15-18(8-9-19(20)21)32-25-27-23-22(33-25)7-4-10-26-23/h4,7-10,15-17H,1-3,5-6,11-14H2.
What are the key properties of (4-cyclohexylpiperazin-1-yl)-[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methanone?
(4-cyclohexylpiperazin-1-yl)-[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methanone has a molecular weight of 462.58 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylpiperazin-1-yl)-[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 59577677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).