[(1S,4R,7S)-7-(pyridin-2-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1,3-thiazol-4-yl)methanone

C16H17N3O2S — CID 98780346

IUPAC[(1S,4R,7S)-7-(pyridin-2-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1C[C@H]2CC[C@H]1[C@H]2OCc1ccccn1
InChIInChI=1S/C16H17N3O2S/c20-16(13-9-22-10-18-13)19-7-11-4-5-14(19)15(11)21-8-12-3-1-2-6-17-12/h1-3,6,9-11,14-15H,4-5,7-8H2/t11-,14+,15+/m1/s1
InChIKeyBSZDLPVDBGWXMI-UGFHNGPFSA-N
MW315.40 g/mol
LogP2.36
Rot. Bonds4

About [(1S,4R,7S)-7-(pyridin-2-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1,3-thiazol-4-yl)methanone

[(1S,4R,7S)-7-(pyridin-2-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 98780346) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is [(1S,4R,7S)-7-(pyridin-2-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(1S,4R,7S)-7-(pyridin-2-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID98780346
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name[(1S,4R,7S)-7-(pyridin-2-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1C[C@H]2CC[C@H]1[C@H]2OCc1ccccn1
InChIInChI=1S/C16H17N3O2S/c20-16(13-9-22-10-18-13)19-7-11-4-5-14(19)15(11)21-8-12-3-1-2-6-17-12/h1-3,6,9-11,14-15H,4-5,7-8H2/t11-,14+,15+/m1/s1
InChIKeyBSZDLPVDBGWXMI-UGFHNGPFSA-N
XLogP2.36
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,4R,7S)-7-(pyridin-2-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

[(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 97366039
[(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone
CID 97458443
7-(pyridin-2-ylmethoxy)-2-(thiophen-3-ylmethyl)-2-azabicyclo[2.2.1]heptane
CID 134071686
pyridin-2-yl-[(1S,4R,7R)-7-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 98780312
(1R,4S,7R)-2-(cyclohexylmethyl)-7-(pyridin-2-ylmethoxy)-2-azabicyclo[2.2.1]heptane
CID 124814119
[(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
CID 97386153
2-(5-methylpyrimidin-2-yl)-7-(pyridin-2-ylmethoxy)-2-azabicyclo[2.2.1]heptane
CID 131647349
N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 63038083
[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-chloro-2-pyridinyl)methanone
CID 131687778
[3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155847515
[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
CID 97459136
[(3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 133139604

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,7S)-7-(pyridin-2-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(1S,4R,7S)-7-(pyridin-2-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1,3-thiazol-4-yl)methanone (CID 98780346) is [(1S,4R,7S)-7-(pyridin-2-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(1S,4R,7S)-7-(pyridin-2-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(1S,4R,7S)-7-(pyridin-2-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1C[C@H]2CC[C@H]1[C@H]2OCc1ccccn1.
What is the InChIKey of [(1S,4R,7S)-7-(pyridin-2-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is BSZDLPVDBGWXMI-UGFHNGPFSA-N. The full InChI is InChI=1S/C16H17N3O2S/c20-16(13-9-22-10-18-13)19-7-11-4-5-14(19)15(11)21-8-12-3-1-2-6-17-12/h1-3,6,9-11,14-15H,4-5,7-8H2/t11-,14+,15+/m1/s1.
What are the key properties of [(1S,4R,7S)-7-(pyridin-2-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1,3-thiazol-4-yl)methanone?
[(1S,4R,7S)-7-(pyridin-2-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 315.40 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,7S)-7-(pyridin-2-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 98780346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).