1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone

C18H22N4OS — CID 122141584

IUPAC1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
SMILESCN1CC[C@H]2CN(C(=O)Cc3csc(-c4ccccn4)n3)C[C@H]2C1
InChIInChI=1S/C18H22N4OS/c1-21-7-5-13-10-22(11-14(13)9-21)17(23)8-15-12-24-18(20-15)16-4-2-3-6-19-16/h2-4,6,12-14H,5,7-11H2,1H3/t13-,14+/m0/s1
InChIKeyUEFSFPQFKONUEA-UONOGXRCSA-N
MW342.47 g/mol
LogP2.16
Rot. Bonds3

About 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone

1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 122141584) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
PubChem CID122141584
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
SMILESCN1CC[C@H]2CN(C(=O)Cc3csc(-c4ccccn4)n3)C[C@H]2C1
InChIInChI=1S/C18H22N4OS/c1-21-7-5-13-10-22(11-14(13)9-21)17(23)8-15-12-24-18(20-15)16-4-2-3-6-19-16/h2-4,6,12-14H,5,7-11H2,1H3/t13-,14+/m0/s1
InChIKeyUEFSFPQFKONUEA-UONOGXRCSA-N
XLogP2.16
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone with MolForge

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Related Compounds

1-morpholin-4-yl-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
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1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone
CID 94519611
N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 122152416
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 27049046
(3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682522
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119632087
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 94643466
1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 51269760
1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 56537169
methyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55513102
(2,4-dimethylpiperazin-1-yl)-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 71877261

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone (CID 122141584) is 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone is CN1CC[C@H]2CN(C(=O)Cc3csc(-c4ccccn4)n3)C[C@H]2C1.
What is the InChIKey of 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is UEFSFPQFKONUEA-UONOGXRCSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-21-7-5-13-10-22(11-14(13)9-21)17(23)8-15-12-24-18(20-15)16-4-2-3-6-19-16/h2-4,6,12-14H,5,7-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone?
1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 342.47 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 122141584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).