3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile

C18H18N6OS — CID 155253859

IUPAC3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](Nc2c(-c3nccs3)cnc3[nH]ccc23)C1
InChIInChI=1S/C18H18N6OS/c19-5-3-15(25)24-8-1-2-12(11-24)23-16-13-4-6-20-17(13)22-10-14(16)18-21-7-9-26-18/h4,6-7,9-10,12H,1-3,8,11H2,(H2,20,22,23)/t12-/m1/s1
InChIKeyRAVPDQYFTVFEFJ-GFCCVEGCSA-N
MW366.45 g/mol
LogP3.00
Rot. Bonds4

About 3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile

3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile (PubChem CID 155253859) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
PubChem CID155253859
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC Name3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](Nc2c(-c3nccs3)cnc3[nH]ccc23)C1
InChIInChI=1S/C18H18N6OS/c19-5-3-15(25)24-8-1-2-12(11-24)23-16-13-4-6-20-17(13)22-10-14(16)18-21-7-9-26-18/h4,6-7,9-10,12H,1-3,8,11H2,(H2,20,22,23)/t12-/m1/s1
InChIKeyRAVPDQYFTVFEFJ-GFCCVEGCSA-N
XLogP3.00
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile (CID 155253859) is 3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile is N#CCC(=O)N1CCC[C@@H](Nc2c(-c3nccs3)cnc3[nH]ccc23)C1.
What is the InChIKey of 3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?
The InChIKey is RAVPDQYFTVFEFJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N6OS/c19-5-3-15(25)24-8-1-2-12(11-24)23-16-13-4-6-20-17(13)22-10-14(16)18-21-7-9-26-18/h4,6-7,9-10,12H,1-3,8,11H2,(H2,20,22,23)/t12-/m1/s1.
What are the key properties of 3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?
3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile has a molecular weight of 366.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 155253859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).