2-[(4aS,7aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine

C14H24N4OS — CID 124806736

IUPAC2-[(4aS,7aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]21
InChIInChI=1S/C14H24N4OS/c1-16(2)4-5-18-6-7-19-13-10-17(9-12(13)18)11-14-15-3-8-20-14/h3,8,12-13H,4-7,9-11H2,1-2H3/t12-,13+/m0/s1
InChIKeyOEXBOOAEGJRILI-QWHCGFSZSA-N
MW296.44 g/mol
LogP0.59
Rot. Bonds5

About 2-[(4aS,7aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine

2-[(4aS,7aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine (PubChem CID 124806736) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-[(4aS,7aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(4aS,7aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine
PubChem CID124806736
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC Name2-[(4aS,7aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]21
InChIInChI=1S/C14H24N4OS/c1-16(2)4-5-18-6-7-19-13-10-17(9-12(13)18)11-14-15-3-8-20-14/h3,8,12-13H,4-7,9-11H2,1-2H3/t12-,13+/m0/s1
InChIKeyOEXBOOAEGJRILI-QWHCGFSZSA-N
XLogP0.59
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[(4aS,7aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine (CID 124806736) is 2-[(4aS,7aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(4aS,7aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(4aS,7aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine is CN(C)CCN1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]21.
What is the InChIKey of 2-[(4aS,7aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine?
The InChIKey is OEXBOOAEGJRILI-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H24N4OS/c1-16(2)4-5-18-6-7-19-13-10-17(9-12(13)18)11-14-15-3-8-20-14/h3,8,12-13H,4-7,9-11H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 2-[(4aS,7aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine?
2-[(4aS,7aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine has a molecular weight of 296.44 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 124806736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).