5-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-3-cyclopropyl-1,2,4-thiadiazole

C12H18N4S — CID 103198225

IUPAC5-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-3-cyclopropyl-1,2,4-thiadiazole
SMILESC1CC2CNCC2N(c2nc(C3CC3)ns2)C1
InChIInChI=1S/C12H18N4S/c1-2-9-6-13-7-10(9)16(5-1)12-14-11(15-17-12)8-3-4-8/h8-10,13H,1-7H2
InChIKeyXWVGDFKJVUPWFM-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.60
Rot. Bonds2

About 5-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-3-cyclopropyl-1,2,4-thiadiazole

5-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-3-cyclopropyl-1,2,4-thiadiazole (PubChem CID 103198225) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 5-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-3-cyclopropyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-3-cyclopropyl-1,2,4-thiadiazole
PubChem CID103198225
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name5-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-3-cyclopropyl-1,2,4-thiadiazole
SMILESC1CC2CNCC2N(c2nc(C3CC3)ns2)C1
InChIInChI=1S/C12H18N4S/c1-2-9-6-13-7-10(9)16(5-1)12-14-11(15-17-12)8-3-4-8/h8-10,13H,1-7H2
InChIKeyXWVGDFKJVUPWFM-UHFFFAOYSA-N
XLogP1.60
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-3-cyclopropyl-1,2,4-thiadiazole with MolForge

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Related Compounds

[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]methanol
CID 65274940
3-cyclopropyl-5-(2-methylpiperazin-1-yl)-1,2,4-thiadiazole
CID 65275780
[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 65276198
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-4-ethyl-1,3-thiazole
CID 103198203
1-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]-N-methylmethanamine
CID 65280462
3-cyclopropyl-5-[(3R)-3-fluoropiperidin-1-yl]-1,2,4-thiadiazole
CID 129349568
1-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103198299
3-cyclopropyl-5-[2-(1H-pyrazol-4-yl)piperidin-1-yl]-1,2,4-thiadiazole
CID 133429079
1-[5-(3-bicyclo[3.1.0]hexanyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793495
3-cyclohexyl-5-[2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-1,2,4-thiadiazole
CID 128849814
3-cyclopropyl-5-(4-cyclopropylidenepiperidin-1-yl)-1,2,4-thiadiazole
CID 121184324
1-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103198233

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-3-cyclopropyl-1,2,4-thiadiazole?
The IUPAC name of 5-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-3-cyclopropyl-1,2,4-thiadiazole (CID 103198225) is 5-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-3-cyclopropyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-3-cyclopropyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-3-cyclopropyl-1,2,4-thiadiazole is C1CC2CNCC2N(c2nc(C3CC3)ns2)C1.
What is the InChIKey of 5-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-3-cyclopropyl-1,2,4-thiadiazole?
The InChIKey is XWVGDFKJVUPWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-2-9-6-13-7-10(9)16(5-1)12-14-11(15-17-12)8-3-4-8/h8-10,13H,1-7H2.
What are the key properties of 5-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-3-cyclopropyl-1,2,4-thiadiazole?
5-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-3-cyclopropyl-1,2,4-thiadiazole has a molecular weight of 250.37 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-3-cyclopropyl-1,2,4-thiadiazole is sourced from PubChem (CID 103198225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).