5-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-methyl-1,3-thiazole

C13H21N3S — CID 102682355

IUPAC5-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CCN1CC2CCCNC2C1
InChIInChI=1S/C13H21N3S/c1-10-13(17-9-15-10)4-6-16-7-11-3-2-5-14-12(11)8-16/h9,11-12,14H,2-8H2,1H3
InChIKeyDZBGFJOFTRQOPC-UHFFFAOYSA-N
MW251.40 g/mol
LogP1.68
Rot. Bonds3

About 5-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-methyl-1,3-thiazole

5-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-methyl-1,3-thiazole (PubChem CID 102682355) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 5-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-methyl-1,3-thiazole
PubChem CID102682355
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name5-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CCN1CC2CCCNC2C1
InChIInChI=1S/C13H21N3S/c1-10-13(17-9-15-10)4-6-16-7-11-3-2-5-14-12(11)8-16/h9,11-12,14H,2-8H2,1H3
InChIKeyDZBGFJOFTRQOPC-UHFFFAOYSA-N
XLogP1.68
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-methyl-1,3-thiazole (CID 102682355) is 5-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-methyl-1,3-thiazole is Cc1ncsc1CCN1CC2CCCNC2C1.
What is the InChIKey of 5-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-methyl-1,3-thiazole?
The InChIKey is DZBGFJOFTRQOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-10-13(17-9-15-10)4-6-16-7-11-3-2-5-14-12(11)8-16/h9,11-12,14H,2-8H2,1H3.
What are the key properties of 5-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-methyl-1,3-thiazole?
5-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-methyl-1,3-thiazole has a molecular weight of 251.40 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 102682355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).