[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

C16H22N2O2S — CID 155493695

IUPAC[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESO=C([C@H]1CC[C@H]2OCCN[C@@H]2C1)N1CCc2sccc2C1
InChIInChI=1S/C16H22N2O2S/c19-16(18-6-3-15-12(10-18)4-8-21-15)11-1-2-14-13(9-11)17-5-7-20-14/h4,8,11,13-14,17H,1-3,5-7,9-10H2/t11-,13+,14+/m0/s1
InChIKeyATXFJHZFRHMLNQ-IACUBPJLSA-N
MW306.43 g/mol
LogP1.79
Rot. Bonds1

About [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (PubChem CID 155493695) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
PubChem CID155493695
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESO=C([C@H]1CC[C@H]2OCCN[C@@H]2C1)N1CCc2sccc2C1
InChIInChI=1S/C16H22N2O2S/c19-16(18-6-3-15-12(10-18)4-8-21-15)11-1-2-14-13(9-11)17-5-7-20-14/h4,8,11,13-14,17H,1-3,5-7,9-10H2/t11-,13+,14+/m0/s1
InChIKeyATXFJHZFRHMLNQ-IACUBPJLSA-N
XLogP1.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone with MolForge

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Related Compounds

[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 171316896
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl(pyrrolidin-3-yl)methanone;hydrochloride
CID 119700115
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(2-methylpyrrolidin-3-yl)methanone
CID 79383461
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(2R,4R)-4-hydroxypyrrolidin-2-yl]methanone
CID 28943586
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 56812849
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methanone
CID 171995342
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]methanone
CID 171993308
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
CID 34989712
1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride
CID 163333575
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[1-(3-phenylpropyl)piperidin-4-yl]methanone
CID 171995878
(4aR,6S,8aR)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
CID 154820275
N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 60547934

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The IUPAC name of [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (CID 155493695) is [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.
What is the SMILES notation for [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The canonical SMILES for [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is O=C([C@H]1CC[C@H]2OCCN[C@@H]2C1)N1CCc2sccc2C1.
What is the InChIKey of [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The InChIKey is ATXFJHZFRHMLNQ-IACUBPJLSA-N. The full InChI is InChI=1S/C16H22N2O2S/c19-16(18-6-3-15-12(10-18)4-8-21-15)11-1-2-14-13(9-11)17-5-7-20-14/h4,8,11,13-14,17H,1-3,5-7,9-10H2/t11-,13+,14+/m0/s1.
What are the key properties of [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone has a molecular weight of 306.43 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is sourced from PubChem (CID 155493695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).