2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C13H20N4OS — CID 102683011

IUPAC2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CN2C[C@@H]3CCCN[C@@H]3C2)n1
InChIInChI=1S/C13H20N4OS/c1-9-8-19-13(15-9)16-12(18)7-17-5-10-3-2-4-14-11(10)6-17/h8,10-11,14H,2-7H2,1H3,(H,15,16,18)/t10-,11+/m0/s1
InChIKeyFJHYMHFYYFRTEH-WDEREUQCSA-N
MW280.40 g/mol
LogP1.07
Rot. Bonds3

About 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 102683011) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID102683011
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CN2C[C@@H]3CCCN[C@@H]3C2)n1
InChIInChI=1S/C13H20N4OS/c1-9-8-19-13(15-9)16-12(18)7-17-5-10-3-2-4-14-11(10)6-17/h8,10-11,14H,2-7H2,1H3,(H,15,16,18)/t10-,11+/m0/s1
InChIKeyFJHYMHFYYFRTEH-WDEREUQCSA-N
XLogP1.07
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 102683011) is 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1csc(NC(=O)CN2C[C@@H]3CCCN[C@@H]3C2)n1.
What is the InChIKey of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is FJHYMHFYYFRTEH-WDEREUQCSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-9-8-19-13(15-9)16-12(18)7-17-5-10-3-2-4-14-11(10)6-17/h8,10-11,14H,2-7H2,1H3,(H,15,16,18)/t10-,11+/m0/s1.
What are the key properties of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 280.40 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 102683011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).