(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C21H23F6N3O6S — CID 127022315

IUPAC(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CO[C@H]2CC[C@H]3[C@H]2OCCN3Cc2nccs2)nc1
InChIInChI=1S/C17H21N3O2S.2C2HF3O2/c1-2-6-18-13(3-1)12-22-15-5-4-14-17(15)21-9-8-20(14)11-16-19-7-10-23-16;2*3-2(4,5)1(6)7/h1-3,6-7,10,14-15,17H,4-5,8-9,11-12H2;2*(H,6,7)/t14-,15-,17+;;/m0../s1
InChIKeyYBZLOYKDDBLDHV-QGHPEMKXSA-N
MW559.49 g/mol
LogP3.75
Rot. Bonds5

About (4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022315) has the molecular formula C21H23F6N3O6S and a molecular weight of 559.49 g/mol. Its IUPAC name is (4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022315
Molecular FormulaC21H23F6N3O6S
Molecular Weight559.49 g/mol
Exact Mass559.12
IUPAC Name(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CO[C@H]2CC[C@H]3[C@H]2OCCN3Cc2nccs2)nc1
InChIInChI=1S/C17H21N3O2S.2C2HF3O2/c1-2-6-18-13(3-1)12-22-15-5-4-14-17(15)21-9-8-20(14)11-16-19-7-10-23-16;2*3-2(4,5)1(6)7/h1-3,6-7,10,14-15,17H,4-5,8-9,11-12H2;2*(H,6,7)/t14-,15-,17+;;/m0../s1
InChIKeyYBZLOYKDDBLDHV-QGHPEMKXSA-N
XLogP3.75
TPSA122.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 127022315) is (4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CO[C@H]2CC[C@H]3[C@H]2OCCN3Cc2nccs2)nc1.
What is the InChIKey of (4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YBZLOYKDDBLDHV-QGHPEMKXSA-N. The full InChI is InChI=1S/C17H21N3O2S.2C2HF3O2/c1-2-6-18-13(3-1)12-22-15-5-4-14-17(15)21-9-8-20(14)11-16-19-7-10-23-16;2*3-2(4,5)1(6)7/h1-3,6-7,10,14-15,17H,4-5,8-9,11-12H2;2*(H,6,7)/t14-,15-,17+;;/m0../s1.
What are the key properties of (4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).