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

C13H17F3N4O2S — CID 128635307

IUPAC(4aS,7aR)-4-methyl-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCN1CCO[C@@H]2CN(C(=O)NC(c3nccs3)C(F)(F)F)C[C@@H]21
InChIInChI=1S/C13H17F3N4O2S/c1-19-3-4-22-9-7-20(6-8(9)19)12(21)18-10(13(14,15)16)11-17-2-5-23-11/h2,5,8-10H,3-4,6-7H2,1H3,(H,18,21)/t8-,9+,10?/m0/s1
InChIKeyFAMWKOPZIHPLFE-QIIDTADFSA-N
MW350.37 g/mol
LogP1.47
Rot. Bonds2

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

(4aS,7aR)-4-methyl-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (PubChem CID 128635307) has the molecular formula C13H17F3N4O2S and a molecular weight of 350.37 g/mol. Its IUPAC name is (4aS,7aR)-4-methyl-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aS,7aR)-4-methyl-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
PubChem CID128635307
Molecular FormulaC13H17F3N4O2S
Molecular Weight350.37 g/mol
Exact Mass350.10
IUPAC Name(4aS,7aR)-4-methyl-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCN1CCO[C@@H]2CN(C(=O)NC(c3nccs3)C(F)(F)F)C[C@@H]21
InChIInChI=1S/C13H17F3N4O2S/c1-19-3-4-22-9-7-20(6-8(9)19)12(21)18-10(13(14,15)16)11-17-2-5-23-11/h2,5,8-10H,3-4,6-7H2,1H3,(H,18,21)/t8-,9+,10?/m0/s1
InChIKeyFAMWKOPZIHPLFE-QIIDTADFSA-N
XLogP1.47
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-methyl-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aS,7aR)-4-methyl-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (CID 128635307) is (4aS,7aR)-4-methyl-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aS,7aR)-4-methyl-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aS,7aR)-4-methyl-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is CN1CCO[C@@H]2CN(C(=O)NC(c3nccs3)C(F)(F)F)C[C@@H]21.
What is the InChIKey of (4aS,7aR)-4-methyl-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The InChIKey is FAMWKOPZIHPLFE-QIIDTADFSA-N. The full InChI is InChI=1S/C13H17F3N4O2S/c1-19-3-4-22-9-7-20(6-8(9)19)12(21)18-10(13(14,15)16)11-17-2-5-23-11/h2,5,8-10H,3-4,6-7H2,1H3,(H,18,21)/t8-,9+,10?/m0/s1.
What are the key properties of (4aS,7aR)-4-methyl-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
(4aS,7aR)-4-methyl-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide has a molecular weight of 350.37 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-methyl-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 128635307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).