1-[(4aS,7aR)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone

C15H22N2O2S — CID 124805087

IUPAC1-[(4aS,7aR)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone
SMILESCC(C)N1CCO[C@@H]2CN(C(=O)Cc3ccsc3)C[C@@H]21
InChIInChI=1S/C15H22N2O2S/c1-11(2)17-4-5-19-14-9-16(8-13(14)17)15(18)7-12-3-6-20-10-12/h3,6,10-11,13-14H,4-5,7-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyHVPGTYIJXQFTBG-UONOGXRCSA-N
MW294.42 g/mol
LogP1.61
Rot. Bonds3

About 1-[(4aS,7aR)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone

1-[(4aS,7aR)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone (PubChem CID 124805087) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[(4aS,7aR)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone
PubChem CID124805087
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-[(4aS,7aR)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone
SMILESCC(C)N1CCO[C@@H]2CN(C(=O)Cc3ccsc3)C[C@@H]21
InChIInChI=1S/C15H22N2O2S/c1-11(2)17-4-5-19-14-9-16(8-13(14)17)15(18)7-12-3-6-20-10-12/h3,6,10-11,13-14H,4-5,7-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyHVPGTYIJXQFTBG-UONOGXRCSA-N
XLogP1.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,7aR)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone with MolForge

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Related Compounds

(4aR,7aS)-4-propan-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377371
1-[(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-thiophen-3-ylethanone
CID 124792444
1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 91792162
1-[(5aS,9aR)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-3-ylethanone
CID 124808175
1-[(5aS,8aS)-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-thiophen-3-ylethanone
CID 97420350
1-[2-(2-aminoethyl)morpholin-4-yl]-2-thiophen-3-ylethanone;hydrochloride
CID 154908174
1-(2-pyridin-4-ylmorpholin-4-yl)-2-thiophen-3-ylethanone
CID 110102530
1-[(2S)-2-[3-(methylamino)pyrazin-2-yl]morpholin-4-yl]-2-thiophen-3-ylethanone
CID 124941277
1-(9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-2-thiophen-3-ylethanone
CID 131655302
1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
1-[(3R)-3-methylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 81427853
1-(3-piperazin-1-ylazetidin-1-yl)-2-thiophen-3-ylethanone
CID 66202821

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(4aS,7aR)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone (CID 124805087) is 1-[(4aS,7aR)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(4aS,7aR)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(4aS,7aR)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone is CC(C)N1CCO[C@@H]2CN(C(=O)Cc3ccsc3)C[C@@H]21.
What is the InChIKey of 1-[(4aS,7aR)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone?
The InChIKey is HVPGTYIJXQFTBG-UONOGXRCSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-11(2)17-4-5-19-14-9-16(8-13(14)17)15(18)7-12-3-6-20-10-12/h3,6,10-11,13-14H,4-5,7-9H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone?
1-[(4aS,7aR)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone has a molecular weight of 294.42 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 124805087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).