(4aS,7aR)-6-(2-ethylbutyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C17H29N3OS — CID 124812550

IUPAC(4aS,7aR)-6-(2-ethylbutyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCCC(CC)CN1C[C@H]2OCCN(Cc3csc(C)n3)[C@H]2C1
InChIInChI=1S/C17H29N3OS/c1-4-14(5-2)8-19-10-16-17(11-19)21-7-6-20(16)9-15-12-22-13(3)18-15/h12,14,16-17H,4-11H2,1-3H3/t16-,17+/m0/s1
InChIKeyXIIVJTYPFKQWQH-DLBZAZTESA-N
MW323.51 g/mol
LogP2.77
Rot. Bonds6

About (4aS,7aR)-6-(2-ethylbutyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aS,7aR)-6-(2-ethylbutyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 124812550) has the molecular formula C17H29N3OS and a molecular weight of 323.51 g/mol. Its IUPAC name is (4aS,7aR)-6-(2-ethylbutyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aR)-6-(2-ethylbutyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID124812550
Molecular FormulaC17H29N3OS
Molecular Weight323.51 g/mol
Exact Mass323.20
IUPAC Name(4aS,7aR)-6-(2-ethylbutyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCCC(CC)CN1C[C@H]2OCCN(Cc3csc(C)n3)[C@H]2C1
InChIInChI=1S/C17H29N3OS/c1-4-14(5-2)8-19-10-16-17(11-19)21-7-6-20(16)9-15-12-22-13(3)18-15/h12,14,16-17H,4-11H2,1-3H3/t16-,17+/m0/s1
InChIKeyXIIVJTYPFKQWQH-DLBZAZTESA-N
XLogP2.77
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7aR)-6-(2-ethylbutyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-6-(2-ethylbutyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aR)-6-(2-ethylbutyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 124812550) is (4aS,7aR)-6-(2-ethylbutyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aR)-6-(2-ethylbutyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aR)-6-(2-ethylbutyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CCC(CC)CN1C[C@H]2OCCN(Cc3csc(C)n3)[C@H]2C1.
What is the InChIKey of (4aS,7aR)-6-(2-ethylbutyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is XIIVJTYPFKQWQH-DLBZAZTESA-N. The full InChI is InChI=1S/C17H29N3OS/c1-4-14(5-2)8-19-10-16-17(11-19)21-7-6-20(16)9-15-12-22-13(3)18-15/h12,14,16-17H,4-11H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of (4aS,7aR)-6-(2-ethylbutyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aR)-6-(2-ethylbutyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 323.51 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-6-(2-ethylbutyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 124812550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).