(4aS,7aS)-6-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

C11H17N3OS — CID 122561669

IUPAC(4aS,7aS)-6-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESCc1nc(N2C[C@@H]3NCCO[C@H]3C2)sc1C
InChIInChI=1S/C11H17N3OS/c1-7-8(2)16-11(13-7)14-5-9-10(6-14)15-4-3-12-9/h9-10,12H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyTWEYGGRRKPROKW-UWVGGRQHSA-N
MW239.34 g/mol
LogP0.94
Rot. Bonds1

About (4aS,7aS)-6-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

(4aS,7aS)-6-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (PubChem CID 122561669) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is (4aS,7aS)-6-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aS)-6-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
PubChem CID122561669
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name(4aS,7aS)-6-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESCc1nc(N2C[C@@H]3NCCO[C@H]3C2)sc1C
InChIInChI=1S/C11H17N3OS/c1-7-8(2)16-11(13-7)14-5-9-10(6-14)15-4-3-12-9/h9-10,12H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyTWEYGGRRKPROKW-UWVGGRQHSA-N
XLogP0.94
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,7aS)-6-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aS)-6-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (CID 122561669) is (4aS,7aS)-6-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aS)-6-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aS)-6-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is Cc1nc(N2C[C@@H]3NCCO[C@H]3C2)sc1C.
What is the InChIKey of (4aS,7aS)-6-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The InChIKey is TWEYGGRRKPROKW-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-7-8(2)16-11(13-7)14-5-9-10(6-14)15-4-3-12-9/h9-10,12H,3-6H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (4aS,7aS)-6-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
(4aS,7aS)-6-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine has a molecular weight of 239.34 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 122561669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).