[2-oxo-1-[1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-3-yl] formate

C25H24N4O5S — CID 140557083

IUPAC[2-oxo-1-[1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-3-yl] formate
SMILESO=COC1CCN(C2CCN(Cc3cc4ccc(Oc5nc6ncccc6s5)cc4o3)CC2)C1=O
InChIInChI=1S/C25H24N4O5S/c30-15-32-20-7-11-29(24(20)31)17-5-9-28(10-6-17)14-19-12-16-3-4-18(13-21(16)33-19)34-25-27-23-22(35-25)2-1-8-26-23/h1-4,8,12-13,15,17,20H,5-7,9-11,14H2
InChIKeyNRPYOXBHUKXHDE-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.97
Rot. Bonds7

About [2-oxo-1-[1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-3-yl] formate

[2-oxo-1-[1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-3-yl] formate (PubChem CID 140557083) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is [2-oxo-1-[1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-3-yl] formate.

Molecular Properties

Compound Name[2-oxo-1-[1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-3-yl] formate
PubChem CID140557083
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name[2-oxo-1-[1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-3-yl] formate
SMILESO=COC1CCN(C2CCN(Cc3cc4ccc(Oc5nc6ncccc6s5)cc4o3)CC2)C1=O
InChIInChI=1S/C25H24N4O5S/c30-15-32-20-7-11-29(24(20)31)17-5-9-28(10-6-17)14-19-12-16-3-4-18(13-21(16)33-19)34-25-27-23-22(35-25)2-1-8-26-23/h1-4,8,12-13,15,17,20H,5-7,9-11,14H2
InChIKeyNRPYOXBHUKXHDE-UHFFFAOYSA-N
XLogP3.97
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-[1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-3-yl] formate?
The IUPAC name of [2-oxo-1-[1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-3-yl] formate (CID 140557083) is [2-oxo-1-[1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-3-yl] formate.
What is the SMILES notation for [2-oxo-1-[1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-3-yl] formate?
The canonical SMILES for [2-oxo-1-[1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-3-yl] formate is O=COC1CCN(C2CCN(Cc3cc4ccc(Oc5nc6ncccc6s5)cc4o3)CC2)C1=O.
What is the InChIKey of [2-oxo-1-[1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-3-yl] formate?
The InChIKey is NRPYOXBHUKXHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c30-15-32-20-7-11-29(24(20)31)17-5-9-28(10-6-17)14-19-12-16-3-4-18(13-21(16)33-19)34-25-27-23-22(35-25)2-1-8-26-23/h1-4,8,12-13,15,17,20H,5-7,9-11,14H2.
What are the key properties of [2-oxo-1-[1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-3-yl] formate?
[2-oxo-1-[1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-3-yl] formate has a molecular weight of 492.56 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-[1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-3-yl] formate is sourced from PubChem (CID 140557083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).