5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C23H20N4O2S — CID 118537398

IUPAC5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCc1ncc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)s1
InChIInChI=1S/C23H20N4O2S/c1-14-26-13-22(30-14)20-11-19-18(4-7-25-23(19)27-20)15-2-3-21(16(10-15)12-24)29-17-5-8-28-9-6-17/h2-4,7,10-11,13,17H,5-6,8-9H2,1H3,(H,25,27)
InChIKeyGMCWMRVYPOUFAZ-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.09
Rot. Bonds4

About 5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537398) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537398
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCc1ncc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)s1
InChIInChI=1S/C23H20N4O2S/c1-14-26-13-22(30-14)20-11-19-18(4-7-25-23(19)27-20)15-2-3-21(16(10-15)12-24)29-17-5-8-28-9-6-17/h2-4,7,10-11,13,17H,5-6,8-9H2,1H3,(H,25,27)
InChIKeyGMCWMRVYPOUFAZ-UHFFFAOYSA-N
XLogP5.09
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537398) is 5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is Cc1ncc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)s1.
What is the InChIKey of 5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is GMCWMRVYPOUFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-14-26-13-22(30-14)20-11-19-18(4-7-25-23(19)27-20)15-2-3-21(16(10-15)12-24)29-17-5-8-28-9-6-17/h2-4,7,10-11,13,17H,5-6,8-9H2,1H3,(H,25,27).
What are the key properties of 5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 416.51 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).