1-[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid

C18H25F3N2O6S — CID 155849117

IUPAC1-[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1CCO[C@H]2[C@H](OCc3csc(C)n3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O4S.C2HF3O2/c1-3-20-9-15(19)18-6-7-21-16-13(18)4-5-14(16)22-8-12-10-23-11(2)17-12;3-2(4,5)1(6)7/h10,13-14,16H,3-9H2,1-2H3;(H,6,7)/t13-,14+,16+;/m0./s1
InChIKeyOLGXYAIJCLTICD-YJUBXGJFSA-N
MW454.47 g/mol
LogP2.40
Rot. Bonds6

About 1-[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid

1-[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 155849117) has the molecular formula C18H25F3N2O6S and a molecular weight of 454.47 g/mol. Its IUPAC name is 1-[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
PubChem CID155849117
Molecular FormulaC18H25F3N2O6S
Molecular Weight454.47 g/mol
Exact Mass454.14
IUPAC Name1-[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1CCO[C@H]2[C@H](OCc3csc(C)n3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O4S.C2HF3O2/c1-3-20-9-15(19)18-6-7-21-16-13(18)4-5-14(16)22-8-12-10-23-11(2)17-12;3-2(4,5)1(6)7/h10,13-14,16H,3-9H2,1-2H3;(H,6,7)/t13-,14+,16+;/m0./s1
InChIKeyOLGXYAIJCLTICD-YJUBXGJFSA-N
XLogP2.40
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid (CID 155849117) is 1-[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid is CCOCC(=O)N1CCO[C@H]2[C@H](OCc3csc(C)n3)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid?
The InChIKey is OLGXYAIJCLTICD-YJUBXGJFSA-N. The full InChI is InChI=1S/C16H24N2O4S.C2HF3O2/c1-3-20-9-15(19)18-6-7-21-16-13(18)4-5-14(16)22-8-12-10-23-11(2)17-12;3-2(4,5)1(6)7/h10,13-14,16H,3-9H2,1-2H3;(H,6,7)/t13-,14+,16+;/m0./s1.
What are the key properties of 1-[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid?
1-[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 454.47 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).