1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone

C16H21NOS — CID 56866059

IUPAC1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1C[C@@H]2C3CCC(CC3)[C@@H]2C1
InChIInChI=1S/C16H21NOS/c18-16(8-13-2-1-7-19-13)17-9-14-11-3-4-12(6-5-11)15(14)10-17/h1-2,7,11-12,14-15H,3-6,8-10H2/t11?,12?,14-,15+
InChIKeyBPGXDFQHXSZMDD-VWSDQGQDSA-N
MW275.42 g/mol
LogP3.19
Rot. Bonds2

About 1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone

1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone (PubChem CID 56866059) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone
PubChem CID56866059
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1C[C@@H]2C3CCC(CC3)[C@@H]2C1
InChIInChI=1S/C16H21NOS/c18-16(8-13-2-1-7-19-13)17-9-14-11-3-4-12(6-5-11)15(14)10-17/h1-2,7,11-12,14-15H,3-6,8-10H2/t11?,12?,14-,15+
InChIKeyBPGXDFQHXSZMDD-VWSDQGQDSA-N
XLogP3.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 120660237
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[(3R)-3-aminopyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119411974
(3S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
CID 94917211
(4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139857
1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid
CID 115918355
1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 97459922
1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 60719075
1-(3-pyridin-2-ylpyrrolidin-1-yl)-2-thiophen-2-ylethanone
CID 71801548
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-thiophen-2-ylethanone
CID 102934064
1-[(3R)-3-(aminomethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 28706496
1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 97388836

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone (CID 56866059) is 1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1C[C@@H]2C3CCC(CC3)[C@@H]2C1.
What is the InChIKey of 1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone?
The InChIKey is BPGXDFQHXSZMDD-VWSDQGQDSA-N. The full InChI is InChI=1S/C16H21NOS/c18-16(8-13-2-1-7-19-13)17-9-14-11-3-4-12(6-5-11)15(14)10-17/h1-2,7,11-12,14-15H,3-6,8-10H2/t11?,12?,14-,15+.
What are the key properties of 1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone?
1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone has a molecular weight of 275.42 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 56866059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).