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

C15H23N3O2S — CID 97377400

IUPAC[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
SMILESCN(C)CCN1CCO[C@H]2CN(C(=O)c3ccsc3)C[C@H]21
InChIInChI=1S/C15H23N3O2S/c1-16(2)4-5-17-6-7-20-14-10-18(9-13(14)17)15(19)12-3-8-21-11-12/h3,8,11,13-14H,4-7,9-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyFOSPYGCFJNWSMQ-KGLIPLIRSA-N
MW309.43 g/mol
LogP0.83
Rot. Bonds4

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

[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone (PubChem CID 97377400) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
PubChem CID97377400
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
SMILESCN(C)CCN1CCO[C@H]2CN(C(=O)c3ccsc3)C[C@H]21
InChIInChI=1S/C15H23N3O2S/c1-16(2)4-5-17-6-7-20-14-10-18(9-13(14)17)15(19)12-3-8-21-11-12/h3,8,11,13-14H,4-7,9-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyFOSPYGCFJNWSMQ-KGLIPLIRSA-N
XLogP0.83
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone (CID 97377400) is [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone is CN(C)CCN1CCO[C@H]2CN(C(=O)c3ccsc3)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone?
The InChIKey is FOSPYGCFJNWSMQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-16(2)4-5-17-6-7-20-14-10-18(9-13(14)17)15(19)12-3-8-21-11-12/h3,8,11,13-14H,4-7,9-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone?
[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone has a molecular weight of 309.43 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97377400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).