(4-bromothiophen-2-yl)-[(1S,5S)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone

C17H17BrN2O2S — CID 129357904

IUPAC(4-bromothiophen-2-yl)-[(1S,5S)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1cc(Br)cs1)N1[C@H]2CC[C@H]1CC(Oc1ccccn1)C2
InChIInChI=1S/C17H17BrN2O2S/c18-11-7-15(23-10-11)17(21)20-12-4-5-13(20)9-14(8-12)22-16-3-1-2-6-19-16/h1-3,6-7,10,12-14H,4-5,8-9H2/t12-,13-/m0/s1
InChIKeyYAHWMEWHTGQOPI-STQMWFEESA-N
MW393.31 g/mol
LogP4.12
Rot. Bonds3

About (4-bromothiophen-2-yl)-[(1S,5S)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone

(4-bromothiophen-2-yl)-[(1S,5S)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 129357904) has the molecular formula C17H17BrN2O2S and a molecular weight of 393.31 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)-[(1S,5S)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)-[(1S,5S)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID129357904
Molecular FormulaC17H17BrN2O2S
Molecular Weight393.31 g/mol
Exact Mass392.02
IUPAC Name(4-bromothiophen-2-yl)-[(1S,5S)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1cc(Br)cs1)N1[C@H]2CC[C@H]1CC(Oc1ccccn1)C2
InChIInChI=1S/C17H17BrN2O2S/c18-11-7-15(23-10-11)17(21)20-12-4-5-13(20)9-14(8-12)22-16-3-1-2-6-19-16/h1-3,6-7,10,12-14H,4-5,8-9H2/t12-,13-/m0/s1
InChIKeyYAHWMEWHTGQOPI-STQMWFEESA-N
XLogP4.12
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-bromothiophen-2-yl)-[(1S,5S)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-bromothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121186612
1-benzothiophen-2-yl-[(1S,5S)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129356016
3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 66927720
(3,4-dimethylphenyl)-(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121195475
(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-quinoxalin-6-ylmethanone
CID 121195478
(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 121195347
(2,4-dichlorophenyl)-(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121195460
1,3-benzodioxol-5-yl-(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121195310
N,N-diphenyl-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 121195568
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121195501
(3-fluoro-4-methoxyphenyl)-(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121022249
N-ethyl-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 121195616

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)-[(1S,5S)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (4-bromothiophen-2-yl)-[(1S,5S)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 129357904) is (4-bromothiophen-2-yl)-[(1S,5S)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (4-bromothiophen-2-yl)-[(1S,5S)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (4-bromothiophen-2-yl)-[(1S,5S)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone is O=C(c1cc(Br)cs1)N1[C@H]2CC[C@H]1CC(Oc1ccccn1)C2.
What is the InChIKey of (4-bromothiophen-2-yl)-[(1S,5S)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is YAHWMEWHTGQOPI-STQMWFEESA-N. The full InChI is InChI=1S/C17H17BrN2O2S/c18-11-7-15(23-10-11)17(21)20-12-4-5-13(20)9-14(8-12)22-16-3-1-2-6-19-16/h1-3,6-7,10,12-14H,4-5,8-9H2/t12-,13-/m0/s1.
What are the key properties of (4-bromothiophen-2-yl)-[(1S,5S)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(4-bromothiophen-2-yl)-[(1S,5S)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 393.31 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)-[(1S,5S)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 129357904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).