7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

C18H21F3N4O4S — CID 155847749

IUPAC7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(OCC2CCC3C2OCCN3Cc2nccs2)nc1
InChIInChI=1S/C16H20N4O2S.C2HF3O2/c1-4-18-16(19-5-1)22-11-12-2-3-13-15(12)21-8-7-20(13)10-14-17-6-9-23-14;3-2(4,5)1(6)7/h1,4-6,9,12-13,15H,2-3,7-8,10-11H2;(H,6,7)
InChIKeyLNYSHYMAAZLGGA-UHFFFAOYSA-N
MW446.45 g/mol
LogP2.62
Rot. Bonds5

About 7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155847749) has the molecular formula C18H21F3N4O4S and a molecular weight of 446.45 g/mol. Its IUPAC name is 7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155847749
Molecular FormulaC18H21F3N4O4S
Molecular Weight446.45 g/mol
Exact Mass446.12
IUPAC Name7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(OCC2CCC3C2OCCN3Cc2nccs2)nc1
InChIInChI=1S/C16H20N4O2S.C2HF3O2/c1-4-18-16(19-5-1)22-11-12-2-3-13-15(12)21-8-7-20(13)10-14-17-6-9-23-14;3-2(4,5)1(6)7/h1,4-6,9,12-13,15H,2-3,7-8,10-11H2;(H,6,7)
InChIKeyLNYSHYMAAZLGGA-UHFFFAOYSA-N
XLogP2.62
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022516
2-[[3-(Methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155824459
(4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155829068
7-(pyrimidin-2-yloxymethyl)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155837648
N-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155841694
N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155841948
N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155845984
(3R,3aS,7aR)-N-methyl-N-(pyrimidin-5-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155848927
8-Pyrimidin-2-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155850787
2-[[3-(Methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155854827
(4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171696519
(4aS,7S,7aS)-7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 98815856

Frequently Asked Questions

What is the IUPAC name of 7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155847749) is 7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(OCC2CCC3C2OCCN3Cc2nccs2)nc1.
What is the InChIKey of 7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is LNYSHYMAAZLGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S.C2HF3O2/c1-4-18-16(19-5-1)22-11-12-2-3-13-15(12)21-8-7-20(13)10-14-17-6-9-23-14;3-2(4,5)1(6)7/h1,4-6,9,12-13,15H,2-3,7-8,10-11H2;(H,6,7).
What are the key properties of 7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 446.45 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).