1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-(1,3-thiazol-2-yl)ethanone

C17H16N4OS — CID 159038433

IUPAC1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-(1,3-thiazol-2-yl)ethanone
SMILESO=C(Cc1nccs1)N1CCC2=C(C1)C(c1ccncc1)=NC2
InChIInChI=1S/C17H16N4OS/c22-16(9-15-19-6-8-23-15)21-7-3-13-10-20-17(14(13)11-21)12-1-4-18-5-2-12/h1-2,4-6,8H,3,7,9-11H2
InChIKeyJVSYUVANASAXOP-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.11
Rot. Bonds3

About 1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-(1,3-thiazol-2-yl)ethanone

1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-(1,3-thiazol-2-yl)ethanone (PubChem CID 159038433) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-(1,3-thiazol-2-yl)ethanone
PubChem CID159038433
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-(1,3-thiazol-2-yl)ethanone
SMILESO=C(Cc1nccs1)N1CCC2=C(C1)C(c1ccncc1)=NC2
InChIInChI=1S/C17H16N4OS/c22-16(9-15-19-6-8-23-15)21-7-3-13-10-20-17(14(13)11-21)12-1-4-18-5-2-12/h1-2,4-6,8H,3,7,9-11H2
InChIKeyJVSYUVANASAXOP-UHFFFAOYSA-N
XLogP2.11
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-(1,3-thiazol-2-yl)ethanone (CID 159038433) is 1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-(1,3-thiazol-2-yl)ethanone is O=C(Cc1nccs1)N1CCC2=C(C1)C(c1ccncc1)=NC2.
What is the InChIKey of 1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-(1,3-thiazol-2-yl)ethanone?
The InChIKey is JVSYUVANASAXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-16(9-15-19-6-8-23-15)21-7-3-13-10-20-17(14(13)11-21)12-1-4-18-5-2-12/h1-2,4-6,8H,3,7,9-11H2.
What are the key properties of 1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-(1,3-thiazol-2-yl)ethanone?
1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-(1,3-thiazol-2-yl)ethanone has a molecular weight of 324.41 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 159038433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).