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-methylacetamide

C13H20N4O2S — CID 124801403

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-methylacetamide
SMILESCNC(=O)CN1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]21
InChIInChI=1S/C13H20N4O2S/c1-14-12(18)8-17-3-4-19-11-7-16(6-10(11)17)9-13-15-2-5-20-13/h2,5,10-11H,3-4,6-9H2,1H3,(H,14,18)/t10-,11+/m0/s1
InChIKeyLEKBVIRGQARAIQ-WDEREUQCSA-N
MW296.40 g/mol
LogP-0.23
Rot. Bonds4

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-methylacetamide

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-methylacetamide (PubChem CID 124801403) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 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-methylacetamide.

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-methylacetamide
PubChem CID124801403
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
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-methylacetamide
SMILESCNC(=O)CN1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]21
InChIInChI=1S/C13H20N4O2S/c1-14-12(18)8-17-3-4-19-11-7-16(6-10(11)17)9-13-15-2-5-20-13/h2,5,10-11H,3-4,6-9H2,1H3,(H,14,18)/t10-,11+/m0/s1
InChIKeyLEKBVIRGQARAIQ-WDEREUQCSA-N
XLogP-0.23
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
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-methylacetamide?
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-methylacetamide (CID 124801403) 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-methylacetamide.
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-methylacetamide?
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-methylacetamide is CNC(=O)CN1CCO[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-methylacetamide?
The InChIKey is LEKBVIRGQARAIQ-WDEREUQCSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-14-12(18)8-17-3-4-19-11-7-16(6-10(11)17)9-13-15-2-5-20-13/h2,5,10-11H,3-4,6-9H2,1H3,(H,14,18)/t10-,11+/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-methylacetamide?
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-methylacetamide has a molecular weight of 296.40 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 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-methylacetamide is sourced from PubChem (CID 124801403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).