7-(3-hydroxyphenoxy)-2-[4-[(1-methylpiperidin-3-yl)methoxy]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

C26H25N5O3S — CID 89099313

IUPAC7-(3-hydroxyphenoxy)-2-[4-[(1-methylpiperidin-3-yl)methoxy]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCN1CCCC(COc2ccc(Nc3nc4ncc(C#N)c(Oc5cccc(O)c5)c4s3)cc2)C1
InChIInChI=1S/C26H25N5O3S/c1-31-11-3-4-17(15-31)16-33-21-9-7-19(8-10-21)29-26-30-25-24(35-26)23(18(13-27)14-28-25)34-22-6-2-5-20(32)12-22/h2,5-10,12,14,17,32H,3-4,11,15-16H2,1H3,(H,28,29,30)
InChIKeyOVJKSDLQEKGOPI-UHFFFAOYSA-N
MW487.59 g/mol
LogP5.53
Rot. Bonds7

About 7-(3-hydroxyphenoxy)-2-[4-[(1-methylpiperidin-3-yl)methoxy]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

7-(3-hydroxyphenoxy)-2-[4-[(1-methylpiperidin-3-yl)methoxy]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 89099313) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 7-(3-hydroxyphenoxy)-2-[4-[(1-methylpiperidin-3-yl)methoxy]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-(3-hydroxyphenoxy)-2-[4-[(1-methylpiperidin-3-yl)methoxy]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
PubChem CID89099313
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Name7-(3-hydroxyphenoxy)-2-[4-[(1-methylpiperidin-3-yl)methoxy]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCN1CCCC(COc2ccc(Nc3nc4ncc(C#N)c(Oc5cccc(O)c5)c4s3)cc2)C1
InChIInChI=1S/C26H25N5O3S/c1-31-11-3-4-17(15-31)16-33-21-9-7-19(8-10-21)29-26-30-25-24(35-26)23(18(13-27)14-28-25)34-22-6-2-5-20(32)12-22/h2,5-10,12,14,17,32H,3-4,11,15-16H2,1H3,(H,28,29,30)
InChIKeyOVJKSDLQEKGOPI-UHFFFAOYSA-N
XLogP5.53
TPSA103.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxyphenoxy)-2-[4-[(1-methylpiperidin-3-yl)methoxy]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 7-(3-hydroxyphenoxy)-2-[4-[(1-methylpiperidin-3-yl)methoxy]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 89099313) is 7-(3-hydroxyphenoxy)-2-[4-[(1-methylpiperidin-3-yl)methoxy]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 7-(3-hydroxyphenoxy)-2-[4-[(1-methylpiperidin-3-yl)methoxy]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 7-(3-hydroxyphenoxy)-2-[4-[(1-methylpiperidin-3-yl)methoxy]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is CN1CCCC(COc2ccc(Nc3nc4ncc(C#N)c(Oc5cccc(O)c5)c4s3)cc2)C1.
What is the InChIKey of 7-(3-hydroxyphenoxy)-2-[4-[(1-methylpiperidin-3-yl)methoxy]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is OVJKSDLQEKGOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-31-11-3-4-17(15-31)16-33-21-9-7-19(8-10-21)29-26-30-25-24(35-26)23(18(13-27)14-28-25)34-22-6-2-5-20(32)12-22/h2,5-10,12,14,17,32H,3-4,11,15-16H2,1H3,(H,28,29,30).
What are the key properties of 7-(3-hydroxyphenoxy)-2-[4-[(1-methylpiperidin-3-yl)methoxy]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
7-(3-hydroxyphenoxy)-2-[4-[(1-methylpiperidin-3-yl)methoxy]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 487.59 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxyphenoxy)-2-[4-[(1-methylpiperidin-3-yl)methoxy]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 89099313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).