1-[(1S,4R,7S)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-ylethanone

C17H18N2O2S — CID 98780388

IUPAC1-[(1S,4R,7S)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1C[C@H]2CC[C@H]1[C@H]2Oc1ccccn1
InChIInChI=1S/C17H18N2O2S/c20-16(9-12-6-8-22-11-12)19-10-13-4-5-14(19)17(13)21-15-3-1-2-7-18-15/h1-3,6-8,11,13-14,17H,4-5,9-10H2/t13-,14+,17+/m1/s1
InChIKeyIBKRKDYTIQGISO-KEYYUXOJSA-N
MW314.41 g/mol
LogP2.75
Rot. Bonds4

About 1-[(1S,4R,7S)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-ylethanone

1-[(1S,4R,7S)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-ylethanone (PubChem CID 98780388) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[(1S,4R,7S)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(1S,4R,7S)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-ylethanone
PubChem CID98780388
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name1-[(1S,4R,7S)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1C[C@H]2CC[C@H]1[C@H]2Oc1ccccn1
InChIInChI=1S/C17H18N2O2S/c20-16(9-12-6-8-22-11-12)19-10-13-4-5-14(19)17(13)21-15-3-1-2-7-18-15/h1-3,6-8,11,13-14,17H,4-5,9-10H2/t13-,14+,17+/m1/s1
InChIKeyIBKRKDYTIQGISO-KEYYUXOJSA-N
XLogP2.75
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,4R,7S)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(8R)-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-2-thiophen-3-ylethanone
CID 124793677
1-[(3R)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone
CID 97419217
(3-methoxyphenyl)-[(1S,4R,7R)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 98750535
2-thiophen-3-yl-1-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone
CID 122252028
2-propan-2-yl-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane
CID 131655868
2-phenyl-1-(4-pyridin-2-yloxypiperidin-1-yl)ethanone
CID 71798620
1-(3-pyridin-2-yloxyazetidin-1-yl)-2-thiophen-2-ylethanone
CID 122247181
1-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 124995445
7-(pyridin-2-ylmethoxy)-2-(thiophen-3-ylmethyl)-2-azabicyclo[2.2.1]heptane
CID 134071686
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 122257996
N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]-2-thiophen-3-ylacetamide
CID 124573434
2-(furan-3-ylmethyl)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid
CID 155825745

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,7S)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(1S,4R,7S)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-ylethanone (CID 98780388) is 1-[(1S,4R,7S)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(1S,4R,7S)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(1S,4R,7S)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1C[C@H]2CC[C@H]1[C@H]2Oc1ccccn1.
What is the InChIKey of 1-[(1S,4R,7S)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-ylethanone?
The InChIKey is IBKRKDYTIQGISO-KEYYUXOJSA-N. The full InChI is InChI=1S/C17H18N2O2S/c20-16(9-12-6-8-22-11-12)19-10-13-4-5-14(19)17(13)21-15-3-1-2-7-18-15/h1-3,6-8,11,13-14,17H,4-5,9-10H2/t13-,14+,17+/m1/s1.
What are the key properties of 1-[(1S,4R,7S)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-ylethanone?
1-[(1S,4R,7S)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-ylethanone has a molecular weight of 314.41 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,7S)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 98780388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).