1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone

C17H19N3O2S — CID 94643466

IUPAC1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccccn2)n1)N1CCO[C@@H]2CCC[C@@H]21
InChIInChI=1S/C17H19N3O2S/c21-16(20-8-9-22-15-6-3-5-14(15)20)10-12-11-23-17(19-12)13-4-1-2-7-18-13/h1-2,4,7,11,14-15H,3,5-6,8-10H2/t14-,15+/m0/s1
InChIKeyXOWNWRUYBFVAOF-LSDHHAIUSA-N
MW329.43 g/mol
LogP2.53
Rot. Bonds3

About 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone

1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 94643466) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
PubChem CID94643466
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccccn2)n1)N1CCO[C@@H]2CCC[C@@H]21
InChIInChI=1S/C17H19N3O2S/c21-16(20-8-9-22-15-6-3-5-14(15)20)10-12-11-23-17(19-12)13-4-1-2-7-18-13/h1-2,4,7,11,14-15H,3,5-6,8-10H2/t14-,15+/m0/s1
InChIKeyXOWNWRUYBFVAOF-LSDHHAIUSA-N
XLogP2.53
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone with MolForge

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Related Compounds

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one
CID 110633933
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119632087
1-morpholin-4-yl-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 33236750
1-[4-[2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one
CID 94487439
1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 136576502
methyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55513102
N-cyclooctyl-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 17449429
2-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 26207456
1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 122141584
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(5-amino-2-pyridinyl)ethanone
CID 107338538
N-[(1R,2R)-2-morpholin-4-ylcyclopropyl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 154760893
1-(2-methylmorpholin-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one
CID 110631362

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone (CID 94643466) is 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-c2ccccn2)n1)N1CCO[C@@H]2CCC[C@@H]21.
What is the InChIKey of 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is XOWNWRUYBFVAOF-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H19N3O2S/c21-16(20-8-9-22-15-6-3-5-14(15)20)10-12-11-23-17(19-12)13-4-1-2-7-18-13/h1-2,4,7,11,14-15H,3,5-6,8-10H2/t14-,15+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone?
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 329.43 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 94643466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).