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

C15H22N2O2S — CID 97402775

IUPAC1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
SMILESCC(C)N1CCO[C@H]2CN(C(=O)Cc3cccs3)C[C@H]21
InChIInChI=1S/C15H22N2O2S/c1-11(2)17-5-6-19-14-10-16(9-13(14)17)15(18)8-12-4-3-7-20-12/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyJZQSCWKIYVWXDV-KGLIPLIRSA-N
MW294.42 g/mol
LogP1.61
Rot. Bonds3

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

1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone (PubChem CID 97402775) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
PubChem CID97402775
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
SMILESCC(C)N1CCO[C@H]2CN(C(=O)Cc3cccs3)C[C@H]21
InChIInChI=1S/C15H22N2O2S/c1-11(2)17-5-6-19-14-10-16(9-13(14)17)15(18)8-12-4-3-7-20-12/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyJZQSCWKIYVWXDV-KGLIPLIRSA-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-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(Tetrahydro-2-furanylcarbonyl)-4-(2-thienylacetyl)piperazine
CID 2971550
Morpholine, 4-(2-thienylacetyl)-
CID 531781
N-[2-(morpholin-4-yl)ethyl]-2-(thiophen-2-yl)acetamide
CID 670829
[3-[(Dimethylamino)methyl]morpholin-4-yl]-(1-thiophen-2-ylcyclopentyl)methanone
CID 71786046
1-[2-[Methyl-(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]ethyl]pyrrolidin-2-one
CID 72142297
(4aR*,7aS*)-1-(methoxyacetyl)-4-(2-thienylacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72878307
(4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97377348
(3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379226
[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone
CID 97420772
1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone
CID 97421653
1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 97459922
1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 97460092

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone (CID 97402775) is 1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone is CC(C)N1CCO[C@H]2CN(C(=O)Cc3cccs3)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone?
The InChIKey is JZQSCWKIYVWXDV-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-11(2)17-5-6-19-14-10-16(9-13(14)17)15(18)8-12-4-3-7-20-12/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone?
1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-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-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 97402775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).