1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone

C18H22N2O3S — CID 94103355

IUPAC1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
SMILESCc1oc(-c2cccs2)nc1CC(=O)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H22N2O3S/c1-12-13(19-18(23-12)16-7-4-10-24-16)11-17(21)20-8-9-22-15-6-3-2-5-14(15)20/h4,7,10,14-15H,2-3,5-6,8-9,11H2,1H3/t14-,15-/m0/s1
InChIKeyZPMSIXQDIBNOKO-GJZGRUSLSA-N
MW346.45 g/mol
LogP3.42
Rot. Bonds3

About 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone

1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone (PubChem CID 94103355) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
PubChem CID94103355
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
SMILESCc1oc(-c2cccs2)nc1CC(=O)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H22N2O3S/c1-12-13(19-18(23-12)16-7-4-10-24-16)11-17(21)20-8-9-22-15-6-3-2-5-14(15)20/h4,7,10,14-15H,2-3,5-6,8-9,11H2,1H3/t14-,15-/m0/s1
InChIKeyZPMSIXQDIBNOKO-GJZGRUSLSA-N
XLogP3.42
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone with MolForge

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Related Compounds

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CID 94487250
1-(2-ethylmorpholin-4-yl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
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CID 138016258
1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 97002467
1-[(3S)-3-ethoxypyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 136586915
3-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 94487150
N-(4-hydroxycyclohexyl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 75361365
1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
CID 119580049
2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
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6-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136532
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 31858971
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 55513207

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone?
The IUPAC name of 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone (CID 94103355) is 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone?
The canonical SMILES for 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone is Cc1oc(-c2cccs2)nc1CC(=O)N1CCO[C@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone?
The InChIKey is ZPMSIXQDIBNOKO-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12-13(19-18(23-12)16-7-4-10-24-16)11-17(21)20-8-9-22-15-6-3-2-5-14(15)20/h4,7,10,14-15H,2-3,5-6,8-9,11H2,1H3/t14-,15-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone?
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone has a molecular weight of 346.45 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone is sourced from PubChem (CID 94103355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).