1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone

C13H18N2OS — CID 82751506

IUPAC1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(N2CCC3CCCCC32)n1
InChIInChI=1S/C13H18N2OS/c1-9(16)11-8-17-13(14-11)15-7-6-10-4-2-3-5-12(10)15/h8,10,12H,2-7H2,1H3
InChIKeyOAMPMIRQPBTETE-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.11
Rot. Bonds2

About 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone

1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone (PubChem CID 82751506) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone
PubChem CID82751506
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(N2CCC3CCCCC32)n1
InChIInChI=1S/C13H18N2OS/c1-9(16)11-8-17-13(14-11)15-7-6-10-4-2-3-5-12(10)15/h8,10,12H,2-7H2,1H3
InChIKeyOAMPMIRQPBTETE-UHFFFAOYSA-N
XLogP3.11
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone with MolForge

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Related Compounds

ethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylate
CID 102729075
ethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574451
methyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazole-4-carboxylate
CID 113306992
2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-4-(chloromethyl)-1,3-thiazole
CID 130978354
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylic acid
CID 80569253
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-acetyl-1,3-thiazole-4-carboxylic acid
CID 106698177
4-(4-acetyl-1,3-thiazol-2-yl)-3-methylpiperazine-2,6-dione
CID 66073903
1-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]ethanone
CID 82515560
1-[2-(4-piperidin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethanone
CID 22893118
methyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 82751409
1-[1-(4-bromo-1,3-thiazol-2-yl)piperidin-2-yl]ethanone
CID 79399962
ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylate
CID 80569291

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone (CID 82751506) is 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone is CC(=O)c1csc(N2CCC3CCCCC32)n1.
What is the InChIKey of 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is OAMPMIRQPBTETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9(16)11-8-17-13(14-11)15-7-6-10-4-2-3-5-12(10)15/h8,10,12H,2-7H2,1H3.
What are the key properties of 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone?
1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 250.37 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 82751506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).