N-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]cyclohexanamine

C21H21N3O2S — CID 66786522

IUPACN-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]cyclohexanamine
SMILESc1cnc2nc(Oc3ccc4c(CNC5CCCCC5)coc4c3)sc2c1
InChIInChI=1S/C21H21N3O2S/c1-2-5-15(6-3-1)23-12-14-13-25-18-11-16(8-9-17(14)18)26-21-24-20-19(27-21)7-4-10-22-20/h4,7-11,13,15,23H,1-3,5-6,12H2
InChIKeyNOXRLHMENXHPQC-UHFFFAOYSA-N
MW379.49 g/mol
LogP5.65
Rot. Bonds5

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

N-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]cyclohexanamine (PubChem CID 66786522) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]cyclohexanamine
PubChem CID66786522
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]cyclohexanamine
SMILESc1cnc2nc(Oc3ccc4c(CNC5CCCCC5)coc4c3)sc2c1
InChIInChI=1S/C21H21N3O2S/c1-2-5-15(6-3-1)23-12-14-13-25-18-11-16(8-9-17(14)18)26-21-24-20-19(27-21)7-4-10-22-20/h4,7-11,13,15,23H,1-3,5-6,12H2
InChIKeyNOXRLHMENXHPQC-UHFFFAOYSA-N
XLogP5.65
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.49
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]cyclohexanamine?
The IUPAC name of N-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]cyclohexanamine (CID 66786522) is N-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]cyclohexanamine.
What is the SMILES notation for N-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]cyclohexanamine?
The canonical SMILES for N-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]cyclohexanamine is c1cnc2nc(Oc3ccc4c(CNC5CCCCC5)coc4c3)sc2c1.
What is the InChIKey of N-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]cyclohexanamine?
The InChIKey is NOXRLHMENXHPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-2-5-15(6-3-1)23-12-14-13-25-18-11-16(8-9-17(14)18)26-21-24-20-19(27-21)7-4-10-22-20/h4,7-11,13,15,23H,1-3,5-6,12H2.
What are the key properties of N-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]cyclohexanamine?
N-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]cyclohexanamine has a molecular weight of 379.49 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]cyclohexanamine is sourced from PubChem (CID 66786522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).