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

C17H20N2O3S — CID 94487250

IUPAC1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[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]2CCC[C@@H]21
InChIInChI=1S/C17H20N2O3S/c1-11-12(18-17(22-11)15-6-3-9-23-15)10-16(20)19-7-8-21-14-5-2-4-13(14)19/h3,6,9,13-14H,2,4-5,7-8,10H2,1H3/t13-,14+/m0/s1
InChIKeyRGIFEDOCZFVKDA-UONOGXRCSA-N
MW332.43 g/mol
LogP3.03
Rot. Bonds3

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

1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone (PubChem CID 94487250) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 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-(5-methyl-2-thiophen-2-yl-1,3-oxazol-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-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
PubChem CID94487250
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[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]2CCC[C@@H]21
InChIInChI=1S/C17H20N2O3S/c1-11-12(18-17(22-11)15-6-3-9-23-15)10-16(20)19-7-8-21-14-5-2-4-13(14)19/h3,6,9,13-14H,2,4-5,7-8,10H2,1H3/t13-,14+/m0/s1
InChIKeyRGIFEDOCZFVKDA-UONOGXRCSA-N
XLogP3.03
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.03
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-(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 94103355
1-(2-ethylmorpholin-4-yl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 43070547
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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
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
1-[(3S)-3-ethoxypyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 136586915
N-(4-hydroxycyclohexyl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 75361365
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CID 119580049
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CID 119136532
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CID 31858971
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CID 55513207

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-(5-methyl-2-thiophen-2-yl-1,3-oxazol-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-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone (CID 94487250) is 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[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,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[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,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[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]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-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone?
The InChIKey is RGIFEDOCZFVKDA-UONOGXRCSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11-12(18-17(22-11)15-6-3-9-23-15)10-16(20)19-7-8-21-14-5-2-4-13(14)19/h3,6,9,13-14H,2,4-5,7-8,10H2,1H3/t13-,14+/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-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone?
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone has a molecular weight of 332.43 g/mol, XLogP of 3.03, 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-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone is sourced from PubChem (CID 94487250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).