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

C13H22N4S — CID 102683945

IUPAC5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-tert-butyl-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(N2C[C@@H]3CCCN[C@@H]3C2)n1
InChIInChI=1S/C13H22N4S/c1-13(2,3)11-15-12(18-16-11)17-7-9-5-4-6-14-10(9)8-17/h9-10,14H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyZTILPCNHXTZROZ-VHSXEESVSA-N
MW266.41 g/mol
LogP2.02
Rot. Bonds1

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

5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-tert-butyl-1,2,4-thiadiazole (PubChem CID 102683945) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-tert-butyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-tert-butyl-1,2,4-thiadiazole
PubChem CID102683945
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-tert-butyl-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(N2C[C@@H]3CCCN[C@@H]3C2)n1
InChIInChI=1S/C13H22N4S/c1-13(2,3)11-15-12(18-16-11)17-7-9-5-4-6-14-10(9)8-17/h9-10,14H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyZTILPCNHXTZROZ-VHSXEESVSA-N
XLogP2.02
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-(azetidin-1-yl)-3-tert-butyl-1,2,4-thiadiazole
CID 130611538
4-[(7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-tert-butylpyrimidin-2-amine
CID 126619316
1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]ethanol
CID 112627776
(4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683732
6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-N-(2,2-dimethylpropyl)-1,3,5-triazine-2,4-diamine
CID 156717756
(4aS,7aS)-6-(1-methyltetrazol-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683737
2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115291
4,5-dimethyl-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole
CID 65168397
6-(1-cyclopentyl-4-ethylimidazol-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 106553781
6-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793725
3-tert-butyl-5-(3-imidazol-1-yl-4-methylpiperidin-1-yl)-1,2,4-thiadiazole
CID 133494579
6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 91210228

Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-tert-butyl-1,2,4-thiadiazole?
The IUPAC name of 5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-tert-butyl-1,2,4-thiadiazole (CID 102683945) is 5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-tert-butyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-tert-butyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-tert-butyl-1,2,4-thiadiazole is CC(C)(C)c1nsc(N2C[C@@H]3CCCN[C@@H]3C2)n1.
What is the InChIKey of 5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-tert-butyl-1,2,4-thiadiazole?
The InChIKey is ZTILPCNHXTZROZ-VHSXEESVSA-N. The full InChI is InChI=1S/C13H22N4S/c1-13(2,3)11-15-12(18-16-11)17-7-9-5-4-6-14-10(9)8-17/h9-10,14H,4-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of 5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-tert-butyl-1,2,4-thiadiazole?
5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-tert-butyl-1,2,4-thiadiazole has a molecular weight of 266.41 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-tert-butyl-1,2,4-thiadiazole is sourced from PubChem (CID 102683945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).